FAIRMol

Matched Molecular Pairs

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

150 compounds 100 pairs found ← Tools
Compound A Compound B Transformation ΔMW ΔLogP ΔTPSA ΔQED Core atoms
Z53787229 Z215393742 Cc1[nH]c2ccccc2c1C(=O)CS → CSc1ncnc2c1oc1ccccc12 +11.0 +0.22 +6.1 -0.047 9
Z53787229 Z56908735 Cc1[nH]c2ccccc2c1C=O → Nc1c(-c2ccccc2)cnn1-c1cccc( +110.5 +1.62 +11.0 -0.097 11
Z53787229 Z56964630 Cc1[nH]c2ccccc2c1C(=O)CS → C/C(=N/Nc1cccc(Cl)c1)c1 +39.4 +0.95 -8.5 -0.059 9
Z215393742 Z56908735 CSc1ncnc2c1oc1ccccc12 → Nc1c(-c2ccccc2)c(CS)nn1-c1 +99.6 +1.40 +4.9 -0.050 9
Z215393742 Z56964630 Sc1ncnc2c1oc1ccccc12 → Clc1cccc(NN=Cc2ccccc2)c1 +28.5 +0.73 -14.5 -0.012 10
Z56908735 Z56964630 Nc1c(-c2ccccc2)c(CS)nn1-c1cccc(Cl)c1 → C/C(=N/Nc1c -71.1 -0.67 -19.4 +0.038 9
Z53787229 Z82167273 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → O=C(CSc1ncncc1o +20.0 -0.41 +6.5 +0.141 6
Z53787229 NMT-TY0945 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → CCCSc1nc(=O)c(N +34.0 -3.09 +82.4 -0.088 6
Z53787229 NMT-TY0941 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → CC(C)CCSc1nc(N) +62.1 -2.04 +82.7 -0.111 6
Z53787229 Z49724748 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → Br.C.C.O=C(CS)N +103.9 -0.90 +40.6 -0.180 6
Z53787229 Z20229393 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → Cc1sc2ncnc(SCc3 +33.1 +0.32 +3.2 -0.042 6
Z53787229 Z25378902 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → CC.Nc1nnc(S[C@@ +0.0 -1.08 +2.6 +0.419 6
Z53787229 Z14342059 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → Cn1c(SCc2cc(=O) +166.2 +1.24 +3.5 -0.147 6
Z53787229 NMT-TY0940 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → CCCCSc1nc(=O)c( +48.1 -2.70 +82.4 -0.183 6
Z53787229 Z82167147 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → C.NC(=O)CSc1ncn +28.0 +0.09 +6.5 +0.002 6
Z53787229 Z226978722 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → Cc1ncn(c(n)SCc2 +25.0 -0.80 -1.2 -0.065 6
Z53787229 Z28978240 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → CSc1nc(NC(=O)CN +122.5 -1.83 +46.5 -0.031 6
Z53787229 Z82167118 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → O=C(CSc1ncncc1o +54.0 +0.12 -2.3 -0.043 6
Z53787229 Z23213151 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → N#CCS.NC(=O)CN1 +34.0 -2.14 +28.7 +0.062 6
Z53787229 Z56821211 Cc1cc2ccccc2[nH]1 → C.N/N=C/c1ccc(O)c(O)c1 +35.0 -2.10 +38.2 -0.153 13
Z53787229 NMT-TY0626 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → CC[C@H](C)Sc1nc +48.1 -2.70 +82.4 -0.090 6
Z53787229 NMT-TY0921 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → CCCSc1nc(=O)c(N +34.0 -3.09 +82.4 -0.088 6
Z53787229 Z16042352 Cc1[nH]c2ccccc2c1C=O.cccc → N.c1ccccc1.c1ccn2cc[nH +1.0 -1.71 +0.8 +0.030 7
Z53787229 NMT-TY0655 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → [H]/N=c1\[nH]c( +110.1 -1.62 +83.4 -0.274 6
Z53787229 Z19223273 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → O=C(CSc1nncc(-c +68.1 +0.91 -5.8 -0.101 6
Z53787229 NMT-TY0623 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → N.Nc1nc(SC/C=C/ +108.1 -1.79 +82.4 -0.178 6
Z53787229 Z24181579 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → C=CCn1c(SCC(=O) +145.1 -1.21 +35.2 -0.035 6
Z53787229 NMT-TY0622 Cc([nH])cC(=O)CSc1nc2ccccc2[nH]1 → N.Nc1[nH]c(SC2C +60.1 -2.56 +82.4 +0.022 6
Z31243438 Z82167273 C.Cn1cnnn1.sc1cCCC1 → CC(=O)NC1CCCCC1.oc1ccccc1 +37.0 +1.75 -1.4 -0.100 7
Z31243438 NMT-TY0945 C.Cn1nnnc1S.sc1cCCC1 → CCCS.N.Nc1cccc(S(N)(=O)=O)c +51.0 -0.93 +74.6 -0.329 6
Z31243438 NMT-TY0941 C.Cn1nnnc1S.sc1cCCC1 → CC(C)CCS.N.Nc1cccc(S(N)(=O) +79.1 +0.12 +74.8 -0.352 6
Z31243438 Z20229393 C.CCC.Cn1cnnn1 → C.C.Cc1nnc(-c2ccccc2)o1 +50.1 +2.49 -4.7 -0.283 10
Z31243438 Z215393742 C.Cn1cnnn1.sc1cCCC1 → Cc1nc2ccccc2[nH]1.oc1ccccc1 +28.0 +2.38 -1.8 -0.288 7
Z31243438 Z14342059 C.Cn1nnnc1S.sc1cCCC1 → CSc1nnc(-c2cccs2)n1Cc1ccccc +183.2 +3.41 -4.3 -0.388 6
Z31243438 NMT-TY0940 C.Cn1nnnc1S.sc1cCCC1 → CCCCS.N.Nc1cccc(S(N)(=O)=O) +65.1 -0.54 +74.6 -0.425 6
Z31243438 Z82167147 C.Cn1cnnn1.sc1cCCC1 → CC(=O)Nc1cccc(C)c1.oc1ccccc1 +45.0 +2.25 -1.4 -0.239 7
Z31243438 Z226978722 C.Cn1nnnc1S.sc1cCCC1 → Cc(n)n.SCc1cn2ccccc2n1.cccc +42.0 +1.36 -9.0 -0.306 6
Z31243438 Z28978240 Cc1nc(Sc2nnnn2C)cc(s)n1 → C=C.O=CN(C=O)CC(=O)Nc1n[ +139.5 +0.33 +38.7 -0.273 5
Z31243438 Z82167118 C.Cn1cnnn1.sc1cCCC1 → CC(=O)N1CCCc2ccccc21.oc1cccc +71.0 +2.28 -10.2 -0.285 7
Z31243438 NMT-TY0626 C.Cn1nnnc1S.sc1cCCC1 → CC[C@H](C)S.N.Nc1ccc(S(N)(= +65.1 -0.54 +74.6 -0.332 6
Z31243438 NMT-TY0921 C.Cn1nnnc1S.sc1cCCC1 → CCCS.N.Nc1ccccc1S(N)(=O)=O. +51.0 -0.93 +74.6 -0.329 6
Z31243438 NMT-TY0655 C.Cn1nnnc1S.sc1cCCC1 → Nc1ccc(S(N)(=O)=O)cc1.O.SCC +127.1 +0.54 +75.6 -0.515 6
Z31243438 Z19223273 CCC.Cc(n)ncSc1nnnn1C → O=CCSc1nnc(-c2ccccc2)c(-c2c +85.1 +3.08 -13.6 -0.343 5
Z31243438 NMT-TY0623 C.Cn1nnnc1S.sc1cCCC1 → N.Nc1ccc(S(N)(=O)=O)cc1.O.S +125.1 +0.38 +74.6 -0.419 6
Z31243438 NMT-TY0622 C.Cn1nnnc1S.sc1cCCC1 → N.Nc1ccc(S(N)(=O)=O)cc1.O.S +77.1 -0.39 +74.6 -0.220 6
Z82167273 NMT-TY0945 O=CCSc1ncnc2c1oc1ccccc12 → CCCSc1nc(=O)c(N[SH](=O) +14.0 -2.68 +75.9 -0.229 7
Z82167273 NMT-TY0941 O=CCSc1ncnc2c1oc1ccccc12 → CC(C)CCSc1nc(N)c(N[SH]( +42.1 -1.63 +76.2 -0.252 7
Z82167273 Z49724748 O=C(CSc1ncncc1o)NC1CCCCC1 → Br.C.C.O=C(CS)N/N=C/c1 +83.9 -0.49 +34.1 -0.321 6
Z82167273 Z20229393 O=CNC1CCCCC1.oc1ccccc1 → Ccc(C)s.c1ccc(-c2nnco2)cc +13.0 +0.73 -3.3 -0.183 8
Z82167273 Z25378902 O=CCSc1ncnc2c1oc1ccccc12 → CC.O=C1OCC[C@H]1Sc1nncs -20.0 -0.67 -3.9 +0.278 7
Z82167273 Z215393742 O=CNC1CCCCC1 → c1ccc2[nH]cnc2c1 -9.0 +0.63 -0.4 -0.188 15
Z82167273 Z14342059 O=C(CS)NC1CCCCC1.oc1ccccc1 → CSc1nnc(-c2cccs2)n1Cc +146.2 +1.65 -2.9 -0.288 6
Z82167273 NMT-TY0940 O=CCSc1ncnc2c1oc1ccccc12 → CCCCSc1nc(=O)c(N[SH](=O +28.0 -2.29 +75.9 -0.324 7
Z82167273 Z82167147 H → C +8.0 +0.50 +0.0 -0.139 24
Z82167273 Z226978722 O=C(CS)NC1CCCCC1.oc1ccccc1 → Cc(n)n.SCc1cn2ccccc2n +5.0 -0.39 -7.6 -0.206 6
Z82167273 Z28978240 O=C(CSc1ncncc1o)NC1CCCCC1 → CSc1nc(NC(=O)CN2C(=O)[ +102.5 -1.42 +40.0 -0.172 6
Z82167273 Z82167118 NC1CCCCC1 → c1ccc2c(c1)CCCN2 +34.0 +0.53 -8.8 -0.184 17
Z82167273 Z23213151 Sc1ncnc2c1oc1ccccc12 → N#CCS.O=C1NC(=O)[C@H]2CC=CC +14.0 -1.73 +22.2 -0.079 10
Z82167273 Z56821211 O=C(CSc1ncncc1o)NC1CCCCC1 → C=NNC(=O)CSc1nc2ccccc2 +15.0 -1.69 +31.7 -0.294 6
Z82167273 NMT-TY0626 O=CCSc1ncnc2c1oc1ccccc12 → CC[C@H](C)Sc1nc(N)c(N[S +28.0 -2.29 +75.9 -0.231 7
Z82167273 NMT-TY0921 O=CCSc1ncnc2c1oc1ccccc12 → CCCSc1nc(=O)c(N[SH](=O) +14.0 -2.68 +75.9 -0.229 7
Z82167273 Z16042352 O=C(CSc1ncncc1o)NC1CCCCC1 → Nn1ccnc1SCc1cn2ccccc2[ -19.0 -1.29 -5.6 -0.111 6
Z82167273 Z56908735 O=C(CSc1ncncc1o)NC1CCCCC1 → Nc1cc(CSc2nc3ccccc3[nH +90.5 +2.03 +4.5 -0.238 6
Z82167273 NMT-TY0655 O=CCSc1ncnc2c1oc1ccccc12 → [H]/N=c1\[nH]c(SCCCc2cc +90.1 -1.21 +76.9 -0.415 7
Z82167273 Z19223273 O=C(CSc1ncncc1o)NC1CCCCC1 → O=C(CSc1nncc(-c2ccccc2 +48.1 +1.32 -12.3 -0.242 6
Z82167273 NMT-TY0623 O=CCSc1ncnc2c1oc1ccccc12 → Nc1nc(SC/C=C/c2ccccc2)[ +88.1 -1.38 +75.9 -0.319 7
Z82167273 Z24181579 O=C(CSc1ncncc1o)NC1CCCCC1 → C=CCn1c(SCC(=O)NC)nnc1 +125.1 -0.80 +28.7 -0.176 6
Z82167273 NMT-TY0622 O=CCSc1ncnc2c1oc1ccccc12 → Nc1[nH]c(SC2CCCC2)nc(=O +40.0 -2.15 +75.9 -0.119 7
NMT-TY0945 NMT-TY0941 O → C.C.O +28.1 +1.05 +0.3 -0.023 22
NMT-TY0945 Z49724748 CCCSc1nc(=O)c(N)c(N)[nH]1.N.O.O → Br.C.C.CC(=O)N/N +69.9 +2.19 -41.8 -0.092 7
NMT-TY0945 Z20229393 CCCS.N.Nc1cccc(S(N)(=O)=O)c1.O → Ccc(C)s.SCc1nnc(- -1.0 +3.41 -79.3 +0.046 6
NMT-TY0945 Z25378902 CCCSc1nc(=O)c(N[SH](=O)=O)c(N)[nH]1 → CC.O=C1OCC[C -34.0 +2.02 -79.8 +0.507 7
NMT-TY0945 Z215393742 CCCS.N.Nc1cccc(S(N)(=O)=O)c1.O → SCc1nc2ccccc2[nH] -23.1 +3.31 -76.4 +0.041 6
NMT-TY0945 Z14342059 CCCS.N.Nc1cccc(S(N)(=O)=O)c1 → CSc1nnc(-c2cccs2)n1 +132.2 +4.33 -78.9 -0.059 7
NMT-TY0945 NMT-TY0940 H → C +14.0 +0.39 +0.0 -0.095 23
NMT-TY0945 Z82167147 CCCSc1nc(=O)c(N[SH](=O)=O)c(N)[nH]1 → C.O=CCSc1ncn -6.0 +3.18 -75.9 +0.090 7
NMT-TY0945 Z226978722 CC.N.Nc1cccc(S(N)(=O)=O)c1.O → Cc(n)n.c1ccn2ccnc2c -9.0 +2.29 -83.6 +0.023 8
NMT-TY0945 Z28978240 CCCSc1nc(=O)c(N[SH](=O)=O)c(N)[nH]1.N → CSc1nc(NC( +88.5 +1.26 -35.9 +0.057 6
NMT-TY0945 Z82167118 CCCS.N.Nc1cccc(S(N)(=O)=O)c1.O → O=C(CS)N1CCCc2ccc +20.0 +3.21 -84.7 +0.045 6
NMT-TY0945 Z23213151 CCCSc1nc(=O)c(N)c(N)[nH]1.N.O.O → CC#N.NC(=O)CN1C( -0.0 +0.95 -53.7 +0.150 7
NMT-TY0945 Z56821211 CCCSc1nc(=O)c(N[SH](=O)=O)c(N)[nH]1.N → C=NNC(=O)C +1.0 +0.99 -44.2 -0.065 6
NMT-TY0945 NMT-TY0626 N → C.N +14.0 +0.39 -0.0 -0.003 22
NMT-TY0945 NMT-TY0921 N → N +0.0 +0.00 +0.0 +0.000 22
NMT-TY0945 Z16042352 CCCSc1nc(=O)c(N[SH](=O)=O)c(N)[nH]1.N → Nn1ccnc1SC -33.0 +1.39 -81.6 +0.118 6
NMT-TY0945 Z56908735 CCCSc1nc(=O)c(N[SH](=O)=O)c(N)[nH]1.N → Nc1cc(CSc2 +76.5 +4.71 -71.4 -0.009 6
NMT-TY0945 NMT-TY0655 N.N.O → N.O.[H]N.c1ccccc1 +76.1 +1.47 +1.0 -0.186 20
NMT-TY0945 Z19223273 CCCSc1nc(=O)c(N[SH](=O)=O)c(N)[nH]1.N → O=C(CSc1nn +34.1 +4.00 -88.2 -0.013 6
NMT-TY0945 NMT-TY0623 C.N → Cc1ccccc1.N +74.1 +1.30 -0.0 -0.090 21
NMT-TY0945 Z24181579 CCCSc1nc(=O)c(N[SH](=O)=O)c(N)[nH]1.N → C=CCn1c(SC +111.1 +1.88 -47.2 +0.053 6
NMT-TY0945 NMT-TY0622 CCC.N → C1CCCC1.N +26.0 +0.53 +0.0 +0.110 19
NMT-TY0941 Z49724748 CC(C)CCSc1nc(N)c(N)c(O)n1.N.O.O → Br.C.C.CC(=O)N/N +41.8 +1.14 -42.1 -0.069 7
NMT-TY0941 Z20229393 CC(C)CCS.N.Nc1cccc(S(N)(=O)=O)c1.O → Ccc(C)s.SCc1n -29.0 +2.37 -79.5 +0.069 6
NMT-TY0941 Z25378902 CC(C)CCSc1nc(N)c(N[SH](=O)=O)c(O)n1 → CC.O=C1OCC[C -62.1 +0.97 -80.1 +0.529 7
NMT-TY0941 Z215393742 CC(C)CCS.N.Nc1cccc(S(N)(=O)=O)c1.O → SCc1nc2ccccc2 -51.1 +2.26 -76.6 +0.064 6
NMT-TY0941 Z14342059 CC(C)CCS.N.Nc1cccc(S(N)(=O)=O)c1.O → CSc1nnc(-c2cc +104.1 +3.28 -79.1 -0.036 6
NMT-TY0941 NMT-TY0940 C.O → O -14.0 -0.66 -0.3 -0.073 23
NMT-TY0941 Z82167147 CC(C)CCSc1nc(N)c(N[SH](=O)=O)c(O)n1 → C.O=CCSc1ncn -34.1 +2.13 -76.2 +0.113 7
NMT-TY0941 Z226978722 CC(C)C.N.Nc1cccc(S(N)(=O)=O)c1.O → Cc(n)n.c1ccn2cc -37.1 +1.24 -83.8 +0.046 8
NMT-TY0941 Z28978240 CC(C)CCSc1nc(N)c(N[SH](=O)=O)c(O)n1.N → CSc1nc(NC( +60.4 +0.21 -36.2 +0.080 6
NMT-TY0941 Z82167118 CC(C)CCS.N.Nc1cccc(S(N)(=O)=O)c1.O → O=C(CS)N1CCCc -8.0 +2.16 -85.0 +0.067 6