Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Cc1ccc(n2c(SCC(=O)NCc3ccccc3)nnc2c2ccccc2O)c(C)c1
MolClass #153239
CKGDQQFAGPYZLD-UHFFFAOYSA-N
- Fc1ccc(cc1)C1n2ncnc2N=C2c3ccccc3C(=O)C2=1
MolClass #153240
ARJIKDYSLJQCJA-UHFFFAOYSA-N
- Cc1ccc(cc1C)n1c(SCC(=O)NCc2ccccc2)nnc1c1ccc(Cl)cc1
MolClass #153241
IQPLUACDMBQWND-UHFFFAOYSA-N
- CC(NC(=O)CSc1nnc(n1c1ccc(C)cc1)c1ccccc1)c1ccccc1
MolClass #153242
SFWPKBBXCASXAV-UHFFFAOYSA-N
- CCN(CC)C(=S)SC(C)C(=O)c1cc(Br)ccc1O
MolClass #153243
HVRHCSIDVDSPOZ-UHFFFAOYSA-N
- CCc1ccc(C=CC(=O)C2C(=O)NC(C)=CC=2C)cc1
MolClass #153244
MTBXGPRABZJFKG-UHFFFAOYSA-N
- COc1ccc(CCNC(=O)CC(=O)NN=Cc2cccnc2)cc1OC
MolClass #153245
LKETUFTYXLHRQU-UHFFFAOYSA-N
- N(N=Cc1cccnc1)c1scc(n1)c1ccccc1
MolClass #153246
NKKVRRKNFUAEDW-UHFFFAOYSA-N
- Clc1ccc(cc1)C(=O)C=C(n1cncn1)c1ccc(Cl)cc1
MolClass #153247
YXIJMZYSBKFBRG-UHFFFAOYSA-N
- Cc1ccc(CNC(=O)CSc2nnc(n2c2ccc(C)c(Cl)c2)c2ccccc2)cc1
MolClass #153248
MDTGLPANMQLUNC-UHFFFAOYSA-N
- COc1ccc(cc1)C1n2ncnc2N=C2c3ccccc3C(=O)C2=1
MolClass #153249
WCFGCPGEXVOJHE-UHFFFAOYSA-N
- Clc1ccc(cc1)c1nnc(SCC(=O)NCc2ccccc2)n1c1ccccc1
MolClass #153250
XWSKNNUAYSIQEB-UHFFFAOYSA-N
- CC(NC(=O)CSc1nnc(n1c1ccccc1)c1ccccc1O)c1ccccc1
MolClass #153251
BWLXZVAGDLAKBY-UHFFFAOYSA-N
- Cc1cc(C)c(n2cccc2C=NO)c(C)c1
MolClass #153252
KTGDFCJJAMJJCQ-UHFFFAOYSA-N
- COc1cc(cc(OC)c1OC)c1nnc(SCC(=O)NN=Cc2cccnc2)n1c1ccccc1
MolClass #153253
VJDGWXPJZPCCKQ-UHFFFAOYSA-N
- Clc1ccc(cc1)C(=O)C=C(n1cncn1)c1ccccc1
MolClass #153254
MXIKIYSMZSQCQH-UHFFFAOYSA-N
- COc1ccc(cc1)c1nnc(SCC(=O)NC(C)c2ccccc2)n1c1ccccc1
MolClass #153255
XRNDYJCOLVRLCQ-UHFFFAOYSA-N
- Clc1ccccc1C1n2ncnc2N=C2c3ccccc3C(=O)C2=1
MolClass #153256
GCGRRRBJGRVNSC-UHFFFAOYSA-N
- COc1ccc(cc1)n1c(SCC(=O)NCc2ccccc2)nnc1c1ccccc1
MolClass #153257
JHUMDYZNGOEPMG-UHFFFAOYSA-N
- Cc1ccc(CNC(=O)CSc2nnc(n2c2ccccc2)c2ccc(C)cc2)cc1
MolClass #153258
WXZZKFYPDGJTQG-UHFFFAOYSA-N
- CCN(CC)C(=O)c1ccc2c(=O)c3ccccc3c(=O)c2c1N
MolClass #153259
PXFFTTGQZGHZPX-UHFFFAOYSA-N
- Cc1ccccc1N1C(=S)NN=C1c1cccnc1
MolClass #153260
ZAGJQFIRJFZVPB-UHFFFAOYSA-N
- Cc1ccc(cc1)C(=O)C=C(N1CCCCC1)c1ccccc1
MolClass #153261
IPNOAYHKBRGPBH-UHFFFAOYSA-N
- CC(C)c1ccc(CNC(=O)CSc2nnc(n2c2ccccc2)c2cccc(F)c2)cc1
MolClass #153262
DTACYSZESQSRDI-UHFFFAOYSA-N
- COc1ccc(cc1OC)c1nnc(SCC(=O)NCc2ccccc2)n1c1ccccc1
MolClass #153263
UFJQLUDOUYHOKV-UHFFFAOYSA-N
- Cc1ccc(cc1)n1c(SCC(=O)NCc2ccccc2)nnc1c1ccccc1
MolClass #153264
HZFCYQNCKJMZHZ-UHFFFAOYSA-N
- CCOc1ccc(cc1)n1c(SCC(=O)NCc2ccccc2)nnc1c1ccccc1
MolClass #153265
WJSKUXRJZCRRHE-UHFFFAOYSA-N
- CC(C)(C)c1ccc(cc1)c1nnc(SCC(=O)NCc2ccccc2)n1c1ccccc1
MolClass #153266
KGLIFXHAMWWZOY-UHFFFAOYSA-N
- OC(C(=O)NN=Cc1cccc(Cl)c1Cl)c1ccccc1
MolClass #153267
QVVYCAGRKCDSGE-UHFFFAOYSA-N
- O=C(CN(C(=O)c1ccccc1)c1ccccc1)c1ccccc1
MolClass #153268
GFLSHHXMMVEKMY-UHFFFAOYSA-N
- Nc1nc(nn1S(=O)(=O)c1ccccc1)c1cccnc1
MolClass #153269
GHWMKHGYNCADMV-UHFFFAOYSA-N
- O=C(CSc1nnc(n1c1ccccc1)c1ccncc1)NN=Cc1cccnc1
MolClass #153270
MJOYZVIRNBIHAK-UHFFFAOYSA-N
- CCN(CC)C(=CC(=O)c1ccc(C)cc1)c1ccccc1
MolClass #153271
IGOXBCRNDXAXAQ-UHFFFAOYSA-N
- Fc1cccc(c1)c1nnc(SCC(=O)NCc2ccccc2)n1c1ccccc1
MolClass #153272
UHCXNRUZSZZNHX-UHFFFAOYSA-N
- Brc1ccc(cc1)C1n2ncnc2N=C2c3ccccc3C(=O)C2=1
MolClass #153273
NNBWOSBTSGVCMP-UHFFFAOYSA-N
- COc1ccc(CNC(=O)CSc2nnc(n2c2ccccc2)c2ccccc2)cc1
MolClass #153274
OZFNPTTWQZOMKA-UHFFFAOYSA-N
- COc1ccc(CNC(=O)CSc2nnc(n2c2ccc(F)cc2)c2ccccc2)cc1
MolClass #153275
MTEOCRYJNBIWGL-UHFFFAOYSA-N
- Nc1ccc(cc1)c1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1c1ccccc1
MolClass #153276
ADYYHLWYCAQITE-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccc(Br)c(C)c1
MolClass #153277
IJOGJMLEYZYNDI-UHFFFAOYSA-N
- CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c21
MolClass #153278
NTPXQERXVNATPJ-UHFFFAOYSA-N
- CCCCN1C(=S)NN=C1c1cccnc1
MolClass #153279
HKFTWBTUFNVNAK-UHFFFAOYSA-N
- Clc1ccc(Cn2ccc(n2)C(=O)NN=Cc2cccnc2)cc1
MolClass #153280
NTWDHDBBBZEWKT-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C(=O)C=C(N1CCCCC1)c1ccccc1
MolClass #153281
GTQZVEXKNHQEDI-UHFFFAOYSA-N
- Fc1cccc(c1)c1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1c1ccccc1
MolClass #153282
ZXVKEVNLGHAWFU-UHFFFAOYSA-N
- O=C(C=C(Nc1ccccc1)c1ccccc1)c1ccccc1
MolClass #153283
HMISYHGFKCQJIH-UHFFFAOYSA-N
- O=C(CSc1nnc(n1c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1
MolClass #153284
OKDSTCNHXVADEV-UHFFFAOYSA-N
- CCOc1ccc(cc1)n1c(SCC(=O)NCc2ccc(C)cc2)nnc1c1ccccc1
MolClass #153285
GKQSSZVLSISYDT-UHFFFAOYSA-N
- COc1ccc(NC(C)=O)cc1CNC(=O)CSc1nnc(n1c1ccccc1)c1ccc(C)cc1Cl
MolClass #153286
QEXIIPUEYSDBPF-UHFFFAOYSA-N
- Fc1ccc(cc1)C=NOC(=O)Nc1cccc(Cl)c1
MolClass #153287
INNKESXEXWUXRT-UHFFFAOYSA-N
- Nn1cnnc1NN=Cc1ccc(OCc2ccccc2)cc1
MolClass #153288
GVTJHAYOMLLZAB-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(Sc2nccn2Cc2ccccc2)cc1
MolClass #153289
CBINBXQSHWRCHQ-UHFFFAOYSA-N
- Cc1ccc(C=NNC(=O)COc2ccccc2Br)c(C)c1
MolClass #153290
DUDPQFFCWFLGKW-UHFFFAOYSA-N
- COc1ccc(cc1)C1Nc2ccccc2C(=O)N1c1ccccc1
MolClass #153291
MUEJIPMUQXCYNL-UHFFFAOYSA-N
- CC(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1occc1
MolClass #153292
SEPHXPNEKRDWRF-UHFFFAOYSA-N
- CC(=NNC(=O)Cc1ccc(Cl)cc1)c1ccccn1
MolClass #153293
ZGZFHMRTHMBODP-UHFFFAOYSA-N
- COc1cc2CCN(Cc3ccc(O)cc3)C(c3cccc(Cl)c3)c2cc1OC
MolClass #153294
SSXNYNXYSPXSPH-UHFFFAOYSA-N
- CCCn1c(nc2ccccc12)C(O)c1ccc2OCOc2c1
MolClass #153295
LRVMMIDHRNSUQK-UHFFFAOYSA-N
- Cc1cc(Nc2ccccc2)n(n1)c1nc(C)cc(C)n1
MolClass #153296
UDUZSGBDEHXQHL-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(NCc2ccccc2OC)nc1
MolClass #153297
RJNUBCZZGQVPTK-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(NCc2ccccc2OC)c(C)c1
MolClass #153298
FRUVMUVSFMLXIO-UHFFFAOYSA-N
- CN1N(C(=O)C(N2C(=S)SC(=Cc3ccccc3F)C2=O)=C1C)c1ccccc1
MolClass #153299
CKIFOCHSZSDWLM-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
MolClass #153300
CWJONVGEGYRLGB-UHFFFAOYSA-N
- COc1ccccc1C1(O)CC(N(C)C(C1)c1ccccc1)c1ccccc1
MolClass #153301
NIMDGSQKBASVGO-UHFFFAOYSA-N
- Cc1cc(C)nc(NN=Cc2cc3OCOc3cc2Br)n1
MolClass #153302
KAIJZBHQAJQZMS-UHFFFAOYSA-N
- CC(=O)Nc1ccc(NCc2ccc(Cl)cc2)cc1
MolClass #153303
DXTGWDGBYWKDGZ-UHFFFAOYSA-N
- Clc1ccc(CNC=C2C(=O)CC(CC2=O)c2ccccc2)cc1
MolClass #153304
OBFMTXUTQDPZPO-UHFFFAOYSA-N
- NNC1NC(=O)C2=C(N=1)c1ccccc1CC12CCCCC1
MolClass #153305
NNCFSJURJWWRPW-UHFFFAOYSA-N
- Cc1cc(C)nc(NN=Cc2ccccc2O)n1
MolClass #153306
VNMBQWKUSGVGQQ-UHFFFAOYSA-N
- CSc1ccc(cc1)C=NNC(=O)C(O)(c1ccccc1)c1ccccc1
MolClass #153307
SFWUASCMTPHFEJ-UHFFFAOYSA-N
- Clc1cccc(c1Cl)c1oc(cc1)C=NNC(=O)c1ccncc1
MolClass #153308
AJLQWDYUDPYNLA-UHFFFAOYSA-N
- C(Oc1ccc(cc1)C=Nn1cnnc1)c1ccccc1
MolClass #153309
WWOGBFTYJYMQHT-UHFFFAOYSA-N
- [O-][N+](=O)c1sc(cc1)C=NNC(=O)Cc1cccc2ccccc12
MolClass #153310
RKCHBTVIZOJMCJ-UHFFFAOYSA-N
- Cc1ccc(cc1)c1nnc2N=C(C)C=C(C)n21
MolClass #153311
XNUPAZHYBAMLRQ-UHFFFAOYSA-N
- O=C1N(NC(c2ccccc2)=C1C=NCCc1ccccn1)c1sc2ccccc2n1
MolClass #153312
CVTOPNDMALDMSV-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(Br)c(O)c(C=C2SC(=S)N(CC)C2=O)c1
MolClass #153313
PQYVNEYUADBGFK-UHFFFAOYSA-N
- CCCCCc1ccc(nc1)c1ccc(cc1)C(O)=O
MolClass #153314
LLDGJJJHJCIBCL-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(O)c(C=NCC2CCCO2)c1
MolClass #153315
SNHLNYWIVLKXBB-UHFFFAOYSA-N
- Oc1ccc(cc1)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O
MolClass #153316
OPLAEPIMHFDWCH-UHFFFAOYSA-N
- COc1ccccc1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
MolClass #153317
SIAIIQUXNKAVGB-UHFFFAOYSA-N
- Cc1cc(Br)ccc1NCc1cccnc1
MolClass #153318
BMSJWPIWXUHOAQ-UHFFFAOYSA-N
- CC(=NNC(=O)c1oc(Br)cc1)c1ccccn1
MolClass #153319
OLDBRORWXFKSHO-UHFFFAOYSA-N
- COc1cc(OC)c(NC(=O)C(C)Oc2ccccc2)cc1Cl
MolClass #153320
HIJKKJYPKXROAC-UHFFFAOYSA-N
- Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccccc2Cl)c1
MolClass #153321
CVHUECAQVAMENG-UHFFFAOYSA-N
- CCN(CC)c1ccc2C(C)=C(Cl)C(=O)Oc2c1
MolClass #153322
VSRUINQASTYMMO-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1)C1N(C(=O)Cc2cc(OC)c(OC)cc12)c1ccc(C)cc1
MolClass #153323
VPQQMRJUVHCUDF-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1C)C(=O)NCCC1CCCCC=1
MolClass #153324
JFWQBTXJDVCBRN-UHFFFAOYSA-N
- CC1=CC(=O)N(Cc2ccc(F)cc2)C(C)=C1C(=O)NCc1ccc(F)cc1
MolClass #153325
AAXIADLINBSIBW-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(OC)c(NCc2cccc(c2)C(F)(F)F)c1
MolClass #153326
CSENYZXBQJEECL-UHFFFAOYSA-N
- CCOc1cc(ccc1O)C=C1SC(=S)N(CCCC(O)=O)C1=O
MolClass #153327
UTSVWIRGDCHBKN-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C(C)=NNc1nc(C)cc(C)n1
MolClass #153328
SEMOIFGFJSLESU-UHFFFAOYSA-N
- CC1C=Cn2c(C=1)nc(C)c2C(=O)NN=Cc1cccc2ccccc21
MolClass #153329
RAUJPUZBWBHHID-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)N1NC(C)=C(C(C)=NC2CCCC2)C1=O
MolClass #153330
BXOVVGSGFYSJNW-UHFFFAOYSA-N
- O=C1N(NC(c2ccccc2)=C1C=NCC1CCCO1)c1sc2ccccc2n1
MolClass #153331
WSIPWESFQQVGQE-UHFFFAOYSA-N
- CCC1CC(O)(N(N=1)C(=O)c1ccc(Cl)cc1)c1cccc(OC)c1
MolClass #153332
AJUVAYBDSXFPNQ-UHFFFAOYSA-N
- CCc1ccc(cc1)c1nn(cc1C=NO)c1ccccc1
MolClass #153333
XLGFNGMPXRMQPB-UHFFFAOYSA-N
- CN1CCC(CC1)=NNC(=O)Cc1cccc2ccccc12
MolClass #153334
FQIXUPUDFNYZAN-UHFFFAOYSA-N
- OC(=O)c1cccc(c1)n1c(=O)c2ccc(Oc3ccccc3)cc2c1=O
MolClass #153335
IHNRMUDVZVJLCM-UHFFFAOYSA-N
- OCCSc1ccc(cc1)S(=O)(=O)c1ccccc1
MolClass #153336
ISBXVUXASHYLJI-UHFFFAOYSA-N
- ClC(Cl)(Cl)C(NCc1occc1)NC(=O)c1ccc(Br)cc1
MolClass #153337
AEGWESKYHJLOEM-UHFFFAOYSA-N
- CCOc1ccc(cc1)C=NNC(=O)c1n2C=CC(C)=Cc2nc1C
MolClass #153338
HTBPCKRRQMXMNX-UHFFFAOYSA-N