Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- O=C1CCCCC1C(CC(=O)c1ccccc1)c1occc1
MolClass #152439
BTZLZHBTINJFEA-UHFFFAOYSA-N
- COc1ccc(cc1)C(O)c1nc2ccccc2n1Cc1ccccc1
MolClass #152440
FGRMHATUCKBIJV-UHFFFAOYSA-N
- Clc1ccc(NC(=O)N2CCN(CC2)C(=O)c2occc2)cc1Cl
MolClass #152441
CUXTZZNDENTSKN-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C1N(C(=O)C(F)(F)F)c2ccccc2NC2CC(C)(C)CC(=O)C1=2
MolClass #152442
SRDOTCPLHRZRGE-UHFFFAOYSA-N
- CC(NC(=O)CSc1nnc(n1c1ccccc1)c1cccc(F)c1)c1ccccc1
MolClass #152443
UFSBIIOGOZABJG-UHFFFAOYSA-N
- COC(=O)C1C(NC(=S)NC=1C)c1cccc(Oc2ccccc2)c1
MolClass #152444
QUKRBUAQIHCZNV-UHFFFAOYSA-N
- Brc1ccc(c2ccccc12)S(=O)(=O)NCc1ccccn1
MolClass #152445
GJSDYQXOSHKOGX-UHFFFAOYSA-N
- O=C1CC(CC(=O)C1=CNCCN1CCOCC1)c1ccccc1
MolClass #152446
ARUGZOLNXRCXPB-UHFFFAOYSA-N
- COc1ccc(NC(=O)Nc2ccc3OCOc3c2)cc1
MolClass #152447
QKGMRUSBBHWWTC-UHFFFAOYSA-N
- CC1(C)CC(C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)CCC1=O
MolClass #152448
SVWCUUFVMDXDTH-UHFFFAOYSA-N
- O=c1n(c(=O)c2ccccc12)c1ccc(c2ccccc12)S(=O)(=O)N1CCOCC1
MolClass #152449
ZMMWUBHJYRUFQW-UHFFFAOYSA-N
- Clc1ccc(OCC(=O)NN=Cc2ccccn2)c(Cl)c1
MolClass #152450
VCTZGXSKJCCTPE-UHFFFAOYSA-N
- COc1ccccc1NC(=S)NC(=O)C(C)C
MolClass #152451
BHXXVDHXSBMVDI-UHFFFAOYSA-N
- CCOC(=O)C1(CC)CC(C)(OC1=O)c1csc(Nc2ccc(C)cc2)n1
MolClass #152452
TXQJADWECKBMAW-UHFFFAOYSA-N
- Oc1c(=O)c2ccccc2c(=O)c1c1ccc(Cl)cc1Cl
MolClass #152453
NLFDWOOKRAOJMG-UHFFFAOYSA-N
- CCCSc1nnc2c(OC(Nc3ccccc32)c2cc(Br)cc(OCC)c2O)n1
MolClass #152454
ODDISCURDKQYAM-UHFFFAOYSA-N
- O=C1N2CCCCCC2=Nc2sc3CCCCCc3c12
MolClass #152455
LWBYNHFNVQXTIB-UHFFFAOYSA-N
- CC(=O)c1cccc(NC(=O)c2oc(C)c(C)c2)c1
MolClass #152456
YAAWVYIHWLZORX-UHFFFAOYSA-N
- CCCCCCCn1c(CO)nc2ccccc12
MolClass #152457
FJHSBTCYKXSAOA-UHFFFAOYSA-N
- COc1ccccc1NC=c1sc2ccccc2c1=O
MolClass #152458
NHGINHAPHVXLIU-UHFFFAOYSA-N
- CC1(C)CC(=O)C2C(N(C(=O)C(F)(F)F)c3ccccc3NC=2C1)c1ccc(Cl)cc1
MolClass #152459
LBSGRTAVMWOUBO-UHFFFAOYSA-N
- Cc1ccc(cc1)C(=O)NNC(=S)NC(C)(C)C
MolClass #152460
LEOCMZOGFOYKIB-UHFFFAOYSA-N
- Clc1ccccc1CNC(=S)NC(=O)c1ccccc1
MolClass #152461
OICGSNJNDYLOSO-UHFFFAOYSA-N
- CCOC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1
MolClass #152462
ZLFABRBTVJJIAX-UHFFFAOYSA-N
- CCCSc1nnc2c(OC(Nc3ccccc32)c2cc3OCOc3cc2Br)n1
MolClass #152463
BBDOOJFNZRGNKB-UHFFFAOYSA-N
- Cc1nn(c2ccccc2)c(=O)c1=C(O)c1ccc(Cl)cc1
MolClass #152464
JJNBAEUKCLPUDP-UHFFFAOYSA-N
- Cc1cc(Nc2ccccc2)n(n1)c1ccccc1
MolClass #152465
VVRWXGLTTNAKPE-UHFFFAOYSA-N
- CN1C(=O)C(CC2=Nc3ccccc3C(=O)N2c2ccccc2)c2cc(C)ccc12
MolClass #152466
REVUOVKFFQFEPJ-UHFFFAOYSA-N
- CCC(=O)c1n2c3ccccc3N(C)c2nc1c1ccccc1
MolClass #152467
MEZFAFZABMTIJG-UHFFFAOYSA-N
- CC1CC2CCCC(C)(C)C=2CC1C=NNC(N)=S
MolClass #152468
PPGJRHGXTKDCPC-UHFFFAOYSA-N
- CC(C)c1ccc(C)cc1OCC(=O)Nc1ccc(cc1)N(C)C
MolClass #152469
MFJOBRRLNTUZIE-UHFFFAOYSA-N
- Cc1cc(C)cc(CC(CC(O)=O)C(=O)Nc2cccc(c2)C(F)(F)F)c1
MolClass #152470
LAUQDWZVZQQKMK-UHFFFAOYSA-N
- Cn1nccc1C(=O)NN=Cc1ccccc1O
MolClass #152471
ARTMPGNSNFIJPG-UHFFFAOYSA-N
- Cc1cc(C)c(NC=c2nc(oc2=O)c2ccccc2)c(C)c1
MolClass #152472
KJECDYJIECNNPO-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc2NC(C3CCC=CC3)C3CC=CC3c2c1
MolClass #152473
IKQAEYPVJUSPEK-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(c(Br)c1)c1oc(cc1)C=Nn1cnnc1
MolClass #152474
XZDNFGFNLDWJAV-UHFFFAOYSA-N
- CCCN1C(=O)C(CC2=Nc3ccccc3C(=O)N2c2ccccc2)c2ccccc12
MolClass #152475
WICDDERJRSIOMK-UHFFFAOYSA-N
- Brc1cccc(c1)c1cc(C(=O)N2CCOCC2)c2ccccc2n1
MolClass #152476
IIXXAZKUDXRHHH-UHFFFAOYSA-N
- [O-][N+](=O)C1C(=O)N(C)c2ccccc2C=1N1CCCCC1
MolClass #152477
JUSSVVKDDAELSY-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cc(F)c(F)cc1Cl
MolClass #152478
DFNWVCWQAFSAOH-UHFFFAOYSA-N
- CCN1C(=O)c2c3CCCCc3sc2N=C1SCC(N)=O
MolClass #152479
URKUREXPNIVLRU-UHFFFAOYSA-N
- COc1ccc(NC(=O)C=Cc2sccc2)c(OC)c1
MolClass #152480
VUBXZUCNDLHFLO-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C1=O)c1ccccc1F
MolClass #152481
NJXKFYHEDVOMIQ-UHFFFAOYSA-N
- Fc1ccc(OCC(=O)NN=Cc2cccc3cccnc32)cc1
MolClass #152482
HRCFGQFZSSSAKZ-UHFFFAOYSA-N
- COc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N2CCCCC2)cc1
MolClass #152483
AZXGHEXUSSSKCS-UHFFFAOYSA-N
- O=C(NN=Cc1ccc2CCc3cccc1c32)c1ccc(CN2CCOCC2)cc1
MolClass #152484
HHDJQTKRMGILPL-UHFFFAOYSA-N
- CC1NC2CC(CC(=O)C=2C(c2ccncc2)C=1C(=O)OC1CCCC1)c1ccccc1
MolClass #152485
DJKAJCJVJPXYLX-UHFFFAOYSA-N
- CCOC(=O)C1C(NC(=O)NC=1c1ccccc1)c1cccc(OC)c1OC
MolClass #152486
YGEFIBJKSRSSNI-UHFFFAOYSA-N
- Cc1ccc(cc1)n1c(S)nnc1c1ccc(Cl)cc1Cl
MolClass #152487
DTLZFSMUSOLSDH-UHFFFAOYSA-N
- Fc1ccc(C=CC(=O)NCc2occc2)cc1
MolClass #152488
HQJCKEAWNSKHRG-UHFFFAOYSA-N
- CC1C=Cc2nc(cn2C=1)c1cccc(Br)c1
MolClass #152489
VUKLHKSSQCTIKR-UHFFFAOYSA-N
- Clc1ccc(OCC(=O)NN=Cc2cccc3cccnc32)cc1
MolClass #152490
DQOCSGNZPMUZQC-UHFFFAOYSA-N
- O=C(NN=Cc1ccccn1)C1COc2cc3ccccc3cc2O1
MolClass #152491
QSXGNTWICBZJRR-UHFFFAOYSA-N
- OC1c2ccccc2NC(=O)C=1C1=Cc2cc(Br)ccc2OC1=O
MolClass #152492
NKJIYMCHTKRUBT-UHFFFAOYSA-N
- OC(=O)CN1C(=S)SC(=Cc2oc(I)cc2)C1=O
MolClass #152493
HRCBSCHZOIVEAV-UHFFFAOYSA-N
- CCCOc1ccc(cc1OC)C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccc(Cl)cc1)C(=O)OC
MolClass #152494
QYBGQORRBVUCPB-UHFFFAOYSA-N
- [O-][N+](=O)C1C(=O)N(C)c2ccccc2C=1N(CC)CC
MolClass #152495
FPNBOZWNRHNYTA-UHFFFAOYSA-N
- CC1SC(N(C1=O)c1ccc(C)cc1)c1ccc(C)cc1
MolClass #152496
NNCLLIMAOCEVMV-UHFFFAOYSA-N
- ON=C1C(c2ccc(Cl)cc2)C(=NO)c2ccccc21
MolClass #152497
RTAUENXJZVKHQP-UHFFFAOYSA-N
- Nc1scc(n1)c1ccc(Cl)cc1Cl
MolClass #152498
APJACVDBTHESJL-UHFFFAOYSA-N
- CC1C=Cc2nc(cn2C=1)c1cccc(Cl)c1
MolClass #152499
AFAFENGOVTUNMP-UHFFFAOYSA-N
- Clc1ccc(C=CC(=O)NCC2CCCO2)c(Cl)c1
MolClass #152500
GHYZYUBMVGOBEA-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(C)c(c(C(C)c2ccc(C)nc2)c1C)[N+]([O-])=O
MolClass #152501
MJPYHZZWNGRGOF-UHFFFAOYSA-N
- Cc1ccc2N(C(=O)CN3CCOCC3)C(C)(C)C3SSC(=S)C=3c2c1
MolClass #152502
JQUSJLWOPOWZJY-UHFFFAOYSA-N
- CC1(CC(=O)NN=Cc2cc(Br)cc(Br)c2O)OCCO1
MolClass #152503
BHTUQFRMPWKYDY-UHFFFAOYSA-N
- COc1ccc(cc1)N1C(=O)c2ccccc2N=C1C=Cc1ccccc1
MolClass #152504
RBGIIFIUQNIHNF-UHFFFAOYSA-N
- CC1NC2CC(CC(=O)C=2C(c2cccnc2)C=1C(=O)OC1CCCC1)c1ccccc1
MolClass #152505
CTVIIZGJVLCAJS-UHFFFAOYSA-N
- CC1C=Cn2cc(nc2C=1)c1cccc(Cl)c1
MolClass #152506
XJKKBHJDHXDGHU-UHFFFAOYSA-N
- CCc1ccc(cc1)c1cn2C=C(C)C=Cc2n1
MolClass #152507
OQYGGLBVGQYMOA-UHFFFAOYSA-N
- Fc1ccc(cc1)N1C(=O)CC(N(CCc2ccccc2)C(=S)Nc2ccccc2)C1=O
MolClass #152508
OQMKYCVZLQMPDU-UHFFFAOYSA-N
- C=CCNC(=S)NNc1ncnc2sc3CCCCc3c12
MolClass #152509
WHAOPDJWZOJUKU-UHFFFAOYSA-N
- O=C(Oc1ccc(cc1)C(=S)N1CCOCC1)c1cccc2ccccc21
MolClass #152510
SQYUTFIDLBIJEH-UHFFFAOYSA-N
- CC(C)(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
MolClass #152511
VSWDVOPGFHSYLY-UHFFFAOYSA-N
- Brc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
MolClass #152512
ITNTXIROJIKNAX-UHFFFAOYSA-N
- Oc1c(=O)c2ccccc2c(=O)c1c1ccc(Cl)cc1
MolClass #152513
HWRVFGNFROHXLI-UHFFFAOYSA-N
- OC(=O)CCn1c2ccccc2c2cc(I)ccc12
MolClass #152514
XYFVCHMBPBXPQV-UHFFFAOYSA-N
- OC(C(=O)NN=Cc1sc(Cl)cc1)c1ccccc1
MolClass #152515
FGXVSVRFEIDJBC-UHFFFAOYSA-N
- Brc1ccccc1c1cn2C=CSc2n1
MolClass #152516
KPEQTEIJDBQORB-UHFFFAOYSA-N
- OC(C(=O)NNC(=O)Nc1cccc(Cl)c1)(c1ccccc1)c1ccccc1
MolClass #152517
ZLRBXMCQPSCZRG-UHFFFAOYSA-N
- Clc1ccc(Cn2ccc(n2)C(=O)NN=Cc2ccncc2)c(Cl)c1
MolClass #152518
BZEHQOHUFWVTLT-UHFFFAOYSA-N
- CCOC(=O)CSC1=Nc2ccccc2C(=O)N1CC1CCCCC1
MolClass #152519
PZQVZWWHGYNHNQ-UHFFFAOYSA-N
- CN(c1ccc(cc1)C(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
MolClass #152520
WGILLGKVRHNWIX-UHFFFAOYSA-N
- Clc1ccc(Sc2ccccc2C=C2SC(=N)NC2=O)cc1
MolClass #152521
IKLHNYHUKUXLBK-UHFFFAOYSA-N
- Cc1cc(C=NNc2sc3ccccc3n2)cc(C)c1O
MolClass #152522
VNFQRXORMCVGIY-UHFFFAOYSA-N
- CCCC1C(=O)Oc2cc(OCC(=O)OC)ccc2C=1C
MolClass #152523
MEUWMNSHUPKAJD-UHFFFAOYSA-N
- CCCCSc1nnc2c(OC(Nc3ccccc32)c2cc(OC)ccc2OC)n1
MolClass #152524
NWWNARXRJDMPDN-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
MolClass #152525
ISFLJCWNGXMJQO-UHFFFAOYSA-N
- Brc1cccc(c1)c1cn2C=CSc2n1
MolClass #152526
FXOQEMTVRAXLKM-UHFFFAOYSA-N
- Fc1ccc(cc1)N1CCN(CC1)C(=O)Nc1cccc(Cl)c1
MolClass #152527
VKMCWCNLQJAUEE-UHFFFAOYSA-N
- CCOC(=O)CSC1=Nc2ccccc2C(=O)N1CC
MolClass #152528
SXIIZZWYPGFOMU-UHFFFAOYSA-N
- CCOC(=O)c1c(C)nn(CC2CCCCC2)c1N
MolClass #152529
BWWWZHGVFQEEPO-UHFFFAOYSA-N
- OC(=O)c1ccccc1SCC(=O)c1ccc(Br)cc1
MolClass #152530
VDMFLVMQHQPVAU-UHFFFAOYSA-N
- CC1(C)CC(CCO1)C(=O)COc1ccc2c(OC(=O)C=C2c2ccccc2)c1
MolClass #152531
KCFPWFWFSQXBOD-UHFFFAOYSA-N
- CCc1c(C)nc2ccc(OC)cc2c1Cl
MolClass #152532
ZJYLCUAZZANAFR-UHFFFAOYSA-N
- CCc1ccc(cc1)c1cn2C=CSc2n1
MolClass #152533
OXIGZRCHLIKUQE-UHFFFAOYSA-N
- Cc1onc(c1C(=O)Nc1ccc2OCOc2c1)c1c(Cl)cccc1Cl
MolClass #152534
GFPGSHJEQJSHAG-UHFFFAOYSA-N
- Fc1cccc(c1)C1OC(=O)c2ccccc2N=1
MolClass #152535
JMWKOCNOMNRNEE-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc2OC(N3CCOCC3)C(=Cc2c1)C(=O)C(C)C
MolClass #152536
FQFOANNTVMYKIM-UHFFFAOYSA-N
- N(Nc1nncc(n1)c1ccccc1)c1ccccc1
MolClass #152537
LXHCWFIDIUBYKQ-UHFFFAOYSA-N
- COc1cc(NC(=O)C=Cc2ccccc2)c2ncccc2c1
MolClass #152538
WXYXJJFZOWDNIN-UHFFFAOYSA-N