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 Z49724748 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Br.C.C.O=C(CS)N/N +53.9 +1.23 +0.1 -0.390 6
Z20253414 NMT-TY0612 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(N)=O.Nc1[nH]c( +88.1 +0.25 +45.0 -0.345 6
Z20253414 Z151832316 Cn1c(SCC(=O)NC=O)nnc1-c1ccccc1 → Oc1nc(CSc2nncs2)n +86.2 +2.60 -9.0 -0.262 7
Z20253414 NMT-TY0616 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CC(N)=O.Nc1nc(SC2 +52.1 -0.05 +45.0 -0.124 6
Z20253414 Z44847963 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → C=N/N=C(\O)c1ccc( +58.1 +3.08 -3.8 -0.517 6
Z20253414 NMT-TY0622 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → N.[H]/N=c1/[nH]c( +10.1 -0.18 +42.9 -0.249 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 Z19459210 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → CO.CO.CO.nnc(o)SCc +87.0 +1.38 +35.2 -0.405 7
Z20253414 Z275022778 C.NC(=O)NCc1ccco1.O.c1ccccc1 → Cc1ccc(-ccs)cc1.Nc1 +93.2 +3.47 -13.5 -0.446 8
Z20253414 Z16211652 NC(=O)NCc1ccco1 → C.Cl.Oc1ccccc1O +18.4 +1.81 -13.8 -0.268 16
Z20253414 NMT-TY0834 Cnc(nn)-c1ccccc1.NC(=O)NCc1ccco1.O → C.nc(N)c(N)c( -173.2 -1.98 -4.3 -0.278 4
Z20253414 Z18651473 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → Cc1cc(C(=O)CSc2nn +66.1 +2.29 -9.5 -0.322 6
Z20253414 Z56802793 O=C(CS)NC(=O)NCc1ccco1.c1ccccc1 → CSc1nc2ccccc2s1. -77.0 +1.19 -55.5 -0.050 6
Z20253414 Z19114457 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CCC.Nc1nnc(S[C@@H -36.0 +1.62 -37.9 +0.194 6
Z20253414 Z275024592 C.NC(=O)NCc1ccco1.O.c1ccccc1 → Nc1nsc(-c2ccccc2)n1 +79.2 +3.16 -13.5 -0.431 8
Z20253414 Z28652141 Cn1cnnc1SCC(=O)NC(=O)NCc1ccco1 → CSc1nnc(NC(=O)c2c +153.6 +3.48 -9.8 -0.446 6
Z20253414 Z18610305 Cnc(nn)SCC(=O)NC(=O)NCc1ccco1 → CCN(CC)[SH](=O)=O. +76.2 +2.05 -16.5 -0.305 7
Z14342059 Z49724748 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → Br.C. -62.3 -2.15 +37.1 -0.033 7
Z14342059 NMT-TY0612 CSc1nnc(-c2cccs2)n1Cc1ccccc1.sc1ccccc1 → CC(=O)Nc1 -28.1 -3.12 +82.0 +0.011 7
Z14342059 Z151832316 CSc1nnc(-c2cccs2)n1Cc1ccccc1.O.sc1ccccc1 → CSc1nnc -30.0 -0.77 +28.0 +0.095 6
Z14342059 Z19316134 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → NC(=O -29.1 -2.88 +36.4 +0.160 7
Z14342059 NMT-TY0616 CSc1nnc(-c2cccs2)n1Cc1ccccc1.sc1ccccc1 → CC(=O)Nc1 -64.1 -3.42 +82.0 +0.233 7
Z14342059 Z44847963 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → CSc1c -58.1 -0.29 +33.2 -0.160 7
Z14342059 NMT-TY0622 CSc1nnc(-c2cccs2)n1Cc1ccccc1.O.sc1ccccc1 → Nc1ccc( -106.2 -3.56 +79.9 +0.108 6
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 Z19459210 Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccs1 → CO -29.2 -2.00 +72.2 -0.049 6
Z14342059 Z275022778 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → O/C(C -23.0 +0.10 +23.5 -0.089 7
Z14342059 Z16382399 CSc1nnc(-c2cccs2)n1Cc1ccccc1.O.sc1ccccc1 → CCN(C(= -56.1 -3.63 +33.0 +0.147 6
Z14342059 Z16211652 O=c1ccnc2sc3ccccc3n12.c1ccccc1.cccs → C.O=Cc1ccc(O -97.8 -1.56 +23.2 +0.089 9
Z14342059 NMT-TY0834 CSc1nnc(-c2cccs2)n1Cc1ccccc1.sc1ccccc1 → C=CCS.N.N -289.4 -5.36 +32.7 +0.079 7
Z14342059 Z18651473 Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccs1 → Cc -50.2 -1.09 +27.4 +0.034 6
Z14342059 Z56802793 nc(cc=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 → Cn1c(CS)n[n -193.2 -2.19 -18.6 +0.307 9
Z14342059 Z19316089 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → NC(=O -17.0 -1.34 +27.2 +0.141 7
Z14342059 Z223039568 Cn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1cccs1 → CO -139.8 -1.61 +1.9 +0.398 6
Z14342059 Z19114457 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → C.C.N -152.2 -1.76 -1.0 +0.551 7
Z14342059 Z275024592 Cc1ccccc1.O=c1ccnc2sc3ccccc3n12.c1ccsc1 → O/C=N\c1 -37.1 -0.21 +23.5 -0.075 7
Z14342059 Z275022726 Cc1ccccc1.O=c1ccnc2sc3ccccc3n12.c1ccsc1 → N#Cc1c(N -154.2 -2.83 +29.4 +0.375 7
Z14342059 Z28652141 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → Nc1nn +37.4 +0.11 +27.2 -0.089 7
Z14342059 Z18610305 O=c1cc(CSc2nnc(-c3cccs3)n2)nc2sc3ccccc3n12 → CCN(C -40.1 -1.32 +20.4 +0.052 7
Z49724748 NMT-TY0612 Br.C.O=C(CS)N/N=C\c1ccc(O)c(O)c1O → CSc1nc(=O)c(NS +34.2 -0.98 +44.9 +0.044 7
Z49724748 Z151832316 Br.C.C.O=C(CS)N/N=C\c1ccc(O)c(O)c1O → Oc1nc(CSc2nn +32.3 +1.37 -9.1 +0.128 6
Z49724748 Z19316134 Br.C.CC(=O)N/N=C\c1ccc(O)c(O)c1O → C1COCCN1.NC(=O) +33.3 -0.73 -0.7 +0.193 8
Z49724748 NMT-TY0616 Br.C.C.CC(=O)N/N=C\c1ccc(O)c(O)c1O → CC(N)=O.Nc1nc -1.8 -1.28 +44.9 +0.266 7
Z49724748 Z44847963 Cc1cc(SCC=O)c(C)cc1Br.O → OCc1ccc(CSc2cccc3cccnc23 +4.2 +1.85 -3.9 -0.127 11
Z49724748 NMT-TY0622 Br.C.C.CC(=O)N/N=C\c1ccc(O)c(O)c1O → N.O.O.[H]/N=c -43.8 -1.41 +42.8 +0.141 7
Z49724748 Z55185189 Br.O=C(CS)N/N=C\c1ccc(O)c(O)c1O → Cn1cnnc1S.N#Cc1c -85.9 -1.98 +13.3 +0.461 8
Z49724748 Z20255081 Cc1cc(SCC(=O)NN)c(C)cc1Br.O → CCn1c(CSc2nc3ccccc3s +33.3 +1.16 -1.0 -0.030 9
Z49724748 Z19459210 C=NNC(=O)CSc1cc(C)c(Br)cc1C → C.C.C.O=c1cc(CSc2nnc +33.1 +0.15 +35.1 -0.016 9
Z49724748 Z275022778 Br.C.O=C(CS)N/N=C\c1ccc(O)c(O)c1O → O/C(CSc1nnc2sc +39.3 +2.24 -13.6 -0.057 7
Z49724748 Z16382399 Br.C.C.O=C(CS)N/N=C\c1ccc(O)c(O)c1O → CCN(C(=O)CSc +6.2 -1.48 -4.1 +0.180 6
Z49724748 Z16211652 Cc1cc(SCC(=O)NN)c(C)cc1Br.O → CCn1c(SC)nnc1-c1ccc( -35.4 +0.58 -13.9 +0.121 9
Z49724748 NMT-TY0834 N/N=C\c1ccc(O)c(O)c1O.O.cc(C)c(Br)ccC → C.nc(N)c(N -227.1 -3.21 -4.4 +0.112 4
Z49724748 Z18651473 Br.C.C.O=C(CS)N/N=C\c1ccc(O)c(O)c1O → Cc1cc(C(=O)C +12.2 +1.06 -9.6 +0.067 6
Z49724748 Z56802793 Br.C.C.O=C(CS)N/N=C\c1ccc(O)c(O)c1O → Cn1c(CSc(n)s -130.9 -0.04 -55.6 +0.339 6
Z49724748 Z19316089 Br.C.CC(=O)N/N=C\c1ccc(O)c(O)c1O → C1CCCNCC1.NC(=O +45.3 +0.81 -9.9 +0.174 8
Z49724748 Z223039568 C=NNC(=O)CSc1cc(C)c(Br)cc1C.O.O → C.nc([nH])SCC(=O -77.5 +0.53 -35.1 +0.431 7
Z49724748 Z19114457 Br.C.O=C(CS)N/N=C\c1ccc(O)c(O)c1O → C.C.Nc1nnc(S[C -89.8 +0.39 -38.0 +0.584 7
Z49724748 Z275024592 Br.C.C.O=C(CS)N/N=C\c1ccc(O)c(O)c1O → O/C(CSc1nnc2 +25.3 +1.93 -13.6 -0.042 6
Z49724748 Z275022726 N=Cc1ccc(O)c(O)c1O.cc(C)c(Br)ccC → N#Cc1csc2c1CCCC -91.9 -0.69 -7.7 +0.408 6
Z49724748 Z28652141 Br.C.O=C(CS)N/N=C\c1ccc(O)c(O)c1O → Nc1nnc(SCc2ccc +99.7 +2.25 -9.9 -0.056 7
Z49724748 Z18610305 Cc1cc(SCC(=O)NN)c(C)cc1Br.O.O → CCSc1nnc(-c2cccc(S +22.3 +0.82 -16.6 +0.085 8
NMT-TY0612 Z151832316 CC(N)=O.Nc1[nH]c(SCCc2ccccc2)nc(=O)c1N[SH](=O)=O → -1.9 +2.35 -54.0 +0.084 6
NMT-TY0612 Z19316134 Nc1[nH]c(SCCc2ccccc2)nc(=O)c1N[SH](=O)=O → C.O=[SH -1.0 +0.24 -45.5 +0.149 10
NMT-TY0612 NMT-TY0616 CCc1ccccc1 → C1CCCC1 -36.0 -0.30 +0.0 +0.222 23
NMT-TY0612 Z44847963 CC(N)=O.Nc1[nH]c(SCCc2ccccc2)nc(=O)c1N.O.O → Cc1cc -30.1 +2.83 -48.7 -0.171 7
NMT-TY0612 NMT-TY0622 CC=O.CCc1ccccc1.N.O → C1CCCC1.O.[H]N -78.1 -0.43 -2.1 +0.097 18
NMT-TY0612 Z55185189 CSc1nc(=O)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(N)[nH]1 -120.2 -1.00 -31.6 +0.416 7
NMT-TY0612 Z20255081 CC(=O)Nc1ccc(S(=O)(=O)Nc(c([nH])N)c(n)=O)cc1 → CCn -1.0 +2.14 -45.9 -0.074 10
NMT-TY0612 Z19459210 CC(N)=O.Nc1[nH]c(SCCc2ccccc2)nc(=O)c1N[SH](=O)=O → -1.1 +1.13 -9.8 -0.060 6