FAIRMol Sign in

Matched Molecular Pairs

Compound pairs differing by a single structural fragment. Property deltas show how that swap affects MW, LogP, TPSA and QED.

144 compounds 100 pairs found ← Tools
Compound A Compound B Transformation ΔMW ΔLogP ΔTPSA ΔQED Core atoms
Z20253414 Z19316134 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.NC(=O)CSc1ncnc2 +87.1 +0.50 -0.6 -0.197 6
Z20253414 Z16382399 Cnc(nn)-c1ccccc1.NCc1ccco1.O → C.O=S1(=O)CCCC1.ncn +60.1 -0.25 -4.0 -0.210 7
Z20253414 Z19316089 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C.NC(=O)CSc1ncnc2 +99.2 +2.04 -9.8 -0.216 6
Z20253414 Z223039568 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CO.nc([nH])SCC(=O -23.6 +1.76 -35.0 +0.041 6
Z20253414 ulfkktlib_901 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → O=CNCC(=O)N/C=C1\ -50.0 -1.67 -14.8 -0.088 6
Z20253414 Z275022726 C.O=CNCc1ccco1.c1ccccc1 → N#Cc1csc2c1CCCCC2 -38.0 +0.54 -7.6 +0.018 10
Z20253414 ulfkktlib_1132 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → COC(=O)NCC(=O)NCC +20.9 -2.14 +35.0 -0.154 6
Z19316134 Z16382399 ccc(C)c(c)S(=O)(=O)N1CCOCC1.cccc → CC.CCS(C)(=O)=O -27.0 -0.75 -3.4 -0.013 12
Z19316134 Z19316089 CCOCC → CCCCCC +12.1 +1.54 -9.2 -0.020 26
Z19316134 Z223039568 C.O=[SH](=O)N1CCOCC1.ncnc1ccccc1 → COc1ccc(n)c([nH -110.7 +1.27 -34.5 +0.238 12
Z19316134 ulfkktlib_901 NC(=O)CSc1ncnc2ccccc12.O=[SH](=O)N1CCOCC1 → NCC(=O -137.2 -2.17 -14.2 +0.108 7
Z19316134 Z275022726 ccc(C)c(c)S(=O)(=O)N1CCOCC1.ncnc1ccccc1 → N#Ccc1c( -125.1 +0.05 -7.0 +0.215 7
Z19316134 ulfkktlib_1132 NC(=O)CSc1ncnc2ccccc12.O=[SH](=O)N1CCOCC1 → CC1(C) -66.2 -2.64 +35.6 +0.043 7
Z16382399 Z19316089 CC.CCS(C)(=O)=O.cnn-c1ccccc1 → ccc(C)c(c)S(=O)(=O) +39.1 +2.29 -5.8 -0.006 12
Z16382399 Z223039568 CC.CCS(C)(=O)=O.ncnc1ccnn1-c1ccccc1 → COc1ccc(n)c( -83.7 +2.01 -31.0 +0.251 7
Z16382399 ulfkktlib_901 CCN(C(=O)CSc1ncnc2nncc12)[C@H]1CCS(=O)(=O)C1 → O=C -110.2 -1.42 -10.8 +0.121 6
Z16382399 Z275022726 CC.CCS(C)(=O)=O.ncnc1ccnn1-c1ccccc1 → N#Ccc1c(s)CC -98.1 +0.79 -3.6 +0.228 7
Z16382399 ulfkktlib_1132 CCN(C(=O)CSc1ncnc2nncc12)[C@H]1CCS(=O)(=O)C1 → COC -39.2 -1.89 +39.0 +0.056 6
Z19316089 Z223039568 C.O=[SH](=O)N1CCCCCC1.ncnc1ccccc1 → COc1ccc(n)c([n -122.8 -0.28 -25.2 +0.257 12
Z19316089 ulfkktlib_901 NC(=O)CSc1ncnc2ccccc12.O=[SH](=O)N1CCCCCC1 → NCC(= -149.2 -3.71 -5.0 +0.128 7
Z19316089 Z275022726 ccc(C)c(c)S(=O)(=O)N1CCCCCC1.ncnc1ccccc1 → N#Ccc1c -137.2 -1.50 +2.2 +0.234 7
Z19316089 ulfkktlib_1132 NC(=O)CSc1ncnc2ccccc12.O=[SH](=O)N1CCCCCC1 → CC1(C -78.3 -4.18 +44.8 +0.062 7
Z223039568 ulfkktlib_901 CO.nc([nH])SCC(=O)Nc1ccccc1Cl → O=CNCC(=O)N/C=C1\S -26.4 -3.43 +20.3 -0.130 6
Z223039568 Z275022726 COc1ccc(n)c([nH])c1.cccccCl → N#Ccc1c(s)CCCCC1.nc[ -14.4 -1.22 +27.4 -0.023 7
Z223039568 ulfkktlib_1132 CO.nc([nH])SCC(=O)Nc1ccccc1Cl → COC(=O)NCC(=O)NCC( +44.5 -3.90 +70.1 -0.195 6
ulfkktlib_901 Z275022726 C=C1SC(=S)NC1=O.NC(=O)c1ccccc1 → N#Cc1csc2c1CCCCC2 +12.1 +2.22 +7.2 +0.107 4
ulfkktlib_901 ulfkktlib_1132 O=C1CSC(=S)N1.c1ccccc1 → CC1(C)OC(=O)C(C=O)C(=O)O1 +71.0 -0.47 +49.8 -0.065 8
Z275022726 ulfkktlib_1132 N#Cc1csc2c1CCCCC2.Sc1nc[nH]n1 → CC(=O)C1C(=O)OC(C) +58.9 -2.69 +42.6 -0.172 4
Z20253414 Z14342059 O=CNC(=O)NCc1ccco1.ccccc → O=c1ccnc2sc3ccccc3n12.c +116.2 +3.38 -37.0 -0.357 9
Z20253414 Z151832316 Cn1c(SCC(=O)NC=O)nnc1-c1ccccc1 → Oc1nc(CSc2nncs2)n +86.2 +2.60 -9.0 -0.262 7
Z20253414 Z44847963 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C=N/N=C(\O)c1ccc( +58.1 +3.08 -3.8 -0.517 6
Z20253414 KB_Leish_39 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC[N@@H+](Cc(n)[n +126.2 -0.00 -6.7 -0.220 6
Z20253414 Z55185189 O=CNC(=O)NCc1ccco1.c1ccccc1 → N#Cc1cnn(C(=O)c2cccc -32.0 -0.75 +13.4 +0.071 8
Z20253414 Z20255081 NC(=O)NCc1ccco1.c1ccccc1 → C.CSc1nc2ccccc2s1.Oc1cc +87.2 +2.39 -0.9 -0.420 10
Z20253414 Z79567126 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CNC(=O)C1CCN(c2nc +88.2 +0.29 +16.2 -0.039 6
Z20253414 Z19459210 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → CO.CO.CO.nnc(o)SCc +87.0 +1.38 +35.2 -0.405 7
Z20253414 Z30002984 Cn1c(SCC(=O)NC=O)nnc1-c1ccccc1 → O=C(Nc1cccc([SH]( +130.1 +3.17 -0.8 -0.332 7
Z20253414 TC431 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CO.COc1ccc(CCc2cc +216.3 +3.30 -25.4 -0.409 6
Z20253414 OHD_TB2022_27 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CCS(=O)(=O)NC.NC( +139.2 -2.96 +76.9 -0.468 6
Z20253414 Z55982019 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cl.Nn1c(CO)n[nH]c -114.7 -0.31 -33.2 +0.006 6
Z20253414 Z334929348 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → NCc1cc(Cl)cc(Cl)c -24.2 +0.77 -9.6 +0.149 6
Z20253414 Z56802793 O=C(CS)NC(=O)NCc1ccco1.c1ccccc1 → CSc1nc2ccccc2s1. -77.0 +1.19 -55.5 -0.050 6
Z20253414 KB_HAT_192 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CN(CCCNC1=N[S@@]( +94.1 +0.59 -7.2 -0.170 6
Z20253414 Z28652141 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CSc1nnc(NC(=O)c2c +153.6 +3.48 -9.8 -0.446 6
Z20253414 KB_chagas_219 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → [nH]ccC[N@H+]1CCC +30.0 +0.39 -38.7 -0.089 6
Z20253414 ulfkktlib_2320 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C[C@@H]1NC(=O)/C( +63.0 -1.37 +14.8 -0.186 6
Z20253414 Z1501485359 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C[NH+](C)C.O.cc1c +51.0 -1.76 +4.0 -0.230 6
Z20253414 MK132 Cn1c(SCC(=O)NC(N)=O)nnc1-c1ccccc1 → O.O.O=[N+](O)O +32.0 -2.04 +52.8 -0.243 6
Z20253414 KB_HAT_22 Cn1c(SCC(N)=O)nnc1-c1ccccc1.O → Fc1ccccc1.O.c1nnc2 -17.0 +1.14 -29.1 +0.136 8
Z20253414 Z30932242 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(C)C.NS(=O)(=O) -25.0 +0.37 -12.8 +0.247 6
Z14342059 Z151832316 CSc1nnc(-c2cccs2)n1Cc1ccccc1.O.sc1ccccc1 → CSc1nnc -30.0 -0.77 +28.0 +0.095 6
Z14342059 Z44847963 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → CSc1c -58.1 -0.29 +33.2 -0.160 7
Z14342059 KB_Leish_39 O=c1cc(CScnnc-c2cccs2)nc2sc3ccccc3n12 → CCN(CC)c1n +10.0 -3.38 +30.3 +0.137 8
Z14342059 Z55185189 c1ccccc1.c1ccsc1.cc(=O)n1c(n)sc2ccccc21 → ccc(cc)C -148.3 -4.12 +50.3 +0.428 9
Z14342059 Z20255081 nc(cc=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 → CCn1c(CS)nn -29.0 -0.98 +36.0 -0.063 9
Z14342059 Z79567126 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → Cc1sc -28.0 -3.08 +53.2 +0.318 7
Z14342059 Z19459210 Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccs1 → CO -29.2 -2.00 +72.2 -0.049 6
Z14342059 Z30002984 Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccs1 → NC +13.9 -0.20 +36.2 +0.025 6
Z14342059 TC431 O=c1cc(CScnnc-c2cccs2)nc2sc3ccccc3n12 → CO.COc1ccc +100.1 -0.07 +11.5 -0.053 8
Z14342059 OHD_TB2022_27 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → CCS(= +23.0 -6.34 +113.8 -0.111 7
Z14342059 Z55982019 Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccs1 → Cl -230.9 -3.68 +3.8 +0.363 6
Z14342059 Z334929348 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → Cl.Cl -140.4 -2.61 +27.3 +0.505 7
Z14342059 Z56802793 nc(cc=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 → Cn1c(CS)n[n -193.2 -2.19 -18.6 +0.307 9
Z14342059 KB_HAT_192 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → F.O=[ -22.1 -2.79 +29.8 +0.187 7
Z14342059 Z28652141 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → Nc1nn +37.4 +0.11 +27.2 -0.089 7
Z14342059 KB_chagas_219 O.Sc1nnc(-c2cccs2)n1Cc1ccccc1.sc1ccccc1 → F.F.F.c1 -86.2 -2.98 -1.8 +0.267 7
Z14342059 ulfkktlib_2320 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → O=C(N -53.2 -4.75 +51.8 +0.170 7
Z14342059 ulfkktlib_1132 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → CC1(C -95.3 -5.52 +72.0 +0.203 7
Z14342059 Z1501485359 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → C[NH+ -65.2 -5.14 +41.0 +0.126 7
Z14342059 MK132 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → Nc1nc -84.3 -5.41 +89.8 +0.113 7
Z14342059 KB_HAT_22 Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccs1 → F. -133.2 -2.24 +7.9 +0.492 6
Z14342059 Z30932242 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → C.C.C -141.2 -3.01 +24.2 +0.604 7
Z151832316 Z44847963 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → C=N/N=C -28.1 +0.48 +5.2 -0.255 6
Z151832316 KB_Leish_39 CSc1nnc(NC[C@H]2CCCO2)s1.O.cc(s)-c1ccccc1 → CC[N@@ +40.0 -2.61 +2.3 +0.042 6
Z151832316 Z55185189 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → CSc1nnc -118.2 -3.35 +22.4 +0.333 6
Z151832316 Z20255081 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → CCn1c(C +1.0 -0.21 +8.1 -0.158 6
Z151832316 Z79567126 CSc1nnc(NC[C@H]2CCCO2)s1.O.c1ccccc1 → C.C.NS(=O)(= +2.0 -2.31 +25.2 +0.223 9
Z151832316 Z19459210 cc1c(O)nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc1s → CO.CO.CO +0.8 -1.23 +44.2 -0.144 7
Z151832316 Z30002984 Oc1nc(CSc2nncs2)nc2sc(-c3ccccc3)cc12 → O=C(Nc1cccc +43.9 +0.57 +8.2 -0.070 7
Z151832316 TC431 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → CO.COc1 +130.1 +0.70 -16.4 -0.148 6
Z151832316 OHD_TB2022_27 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → CCS(=O) +53.0 -5.57 +85.9 -0.206 6
Z151832316 Z55982019 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → Cl.Nn1c -200.9 -2.91 -24.2 +0.268 6
Z151832316 Z334929348 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → NCc1cc( -110.4 -1.84 -0.6 +0.410 6
Z151832316 Z56802793 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → Cn1c(CS -163.2 -1.42 -46.5 +0.212 6
Z151832316 KB_HAT_192 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → CN(CCCN +8.0 -2.02 +1.8 +0.092 6
Z151832316 Z28652141 CCCO.nc(O)c1cc(-c2ccccc2)sc1n → O.ccc(F)cc.ccc1c(c +67.4 +0.88 -0.8 -0.184 11
Z151832316 KB_chagas_219 CSc1nnc(NC[C@H]2CCCO2)s1.O.cc(s)-c1ccccc1 → FC(F)F -56.2 -2.21 -29.7 +0.172 6
Z151832316 ulfkktlib_2320 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → C[C@@H] -23.2 -3.98 +23.8 +0.076 6
Z151832316 ulfkktlib_1132 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → COC(=O) -65.2 -4.75 +44.0 +0.108 6
Z151832316 Z1501485359 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → C[NH+]( -35.1 -4.37 +13.0 +0.031 6
Z151832316 MK132 Nc1nnc(SCc2nc(O)c3cc(-c4ccccc4)sc3n2)s1 → O.O.O=[N -54.2 -4.64 +61.8 +0.018 6
Z151832316 KB_HAT_22 Oc1nc(CSc2nncs2)nc2sc(-c3ccccc3)cc12 → Cc1nnc2n1CC -103.2 -1.47 -20.1 +0.397 7
Z151832316 Z30932242 Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sccc12 → CC(C)C. -111.2 -2.24 -3.8 +0.509 6
Z44847963 KB_Leish_39 O/C(=N\N=C/c1ccc(O)c(O)c1)c1ccc(CS)cc1 → CC[NH+]Cc +68.1 -3.08 -3.0 +0.297 10
Z44847963 Z55185189 N/N=C\c1ccc(O)c(O)c1.O.cccc1cccnc1 → Cncnn.N#Cc1cn -90.1 -3.83 +17.1 +0.588 10
Z44847963 Z20255081 N/N=C(\O)c1ccc(CSc2cccc3cccnc23)cc1 → CCn1c(CSc2nc +29.1 -0.69 +2.8 +0.097 9
Z44847963 Z79567126 CSc1cccc2cccnc12.N/N=C\c1ccc(O)c(O)c1.O → Cc1sc2nc +30.1 -2.79 +20.0 +0.478 7
Z44847963 Z19459210 C=N/N=C(\O)c1ccc(CSc2cccc3cccnc23)cc1 → C.C.CO.O=c +28.9 -1.71 +39.0 +0.111 8
Z44847963 Z30002984 O/C(=N\N=C/c1ccc(O)c(O)c1)c1ccc(CS)cc1 → Fc1ccccc1 +72.0 +0.09 +3.0 +0.185 10
Z44847963 TC431 N/N=C(\O)c1ccc(CSc2cccc3cccnc23)cc1 → C.C.COc1ccc( +158.2 +0.22 -21.7 +0.107 9