Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- O=C1CCc2cccc3cccc1c23
MolClass #154339
NUCARPFILXBGFK-UHFFFAOYSA-N
- Brc1cc2OCCOc2cc1C(=O)c1ccccc1
MolClass #154340
FODLURNKDTZRPK-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C(O)C(O)CO
MolClass #154341
IUZVZBIQZKBWCC-UHFFFAOYSA-N
- CCOC(=O)c1c(C)n(c2ccccc2)c2ccc(O)cc21
MolClass #154342
FXHQPYDEYABRMX-UHFFFAOYSA-N
- BrC12CC3CC(CC(C3)C1)C2
MolClass #154343
VQHPRVYDKRESCL-UHFFFAOYSA-N
- CC1CN=C(NC2CCCCC2)S1
MolClass #154344
YTOWYFLOSOHRDY-UHFFFAOYSA-N
- CCOC(=O)C(O)(c1ccc(N)c(C)c1)C(F)(F)F
MolClass #154345
UOQRJDYIYVMTQE-UHFFFAOYSA-N
- CC(=O)CC(=O)Nc1ccccc1Cl
MolClass #154346
BFVHBHKMLIBQNN-UHFFFAOYSA-N
- O=C(CC(Nc1ccccc1)c1ccccc1)C1CC1
MolClass #154347
PKKWOYJMFQLXOZ-UHFFFAOYSA-N
- CC(=O)NC(CCC(O)=O)C(O)=O
MolClass #154348
RFMMMVDNIPUKGG-UHFFFAOYSA-N
- Cc1cc(I)c(C)cc1I
MolClass #154349
WJYYUEQVECTILJ-UHFFFAOYSA-N
- [Na+].[O-]C(=O)CSC1CCS(=O)(=O)C1
MolClass #154350
HSALXZGOPBUGRH-UHFFFAOYSA-M
- O=C(NC(C(N=Cc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
MolClass #154351
RYDILFMFMIUVNX-UHFFFAOYSA-N
- CC12CCC(C1)C(C)(C)C2NC(=O)c1sccc1
MolClass #154352
CNTWOTIESFUYFU-UHFFFAOYSA-N
- Cc1ccc(OS(=O)(=O)c2ccc(cc2)C#N)c(Br)c1
MolClass #154353
MKYRAJQZOZTRSE-UHFFFAOYSA-N
- COc1ccccc1C1CCN(CC1)Cc1ccc2ccccc2c1
MolClass #154354
GWQBBMQQRFARIX-UHFFFAOYSA-N
- O=C1NC2CC2N1C(=O)OCc1ccccc1
MolClass #154355
MTQBCNWSXOYUJM-UHFFFAOYSA-N
- O=C1NN=C2C3CC4CC12CC1(C3)C(=O)NN=C41
MolClass #154356
DDNXELDSKVBFTQ-UHFFFAOYSA-N
- On1c2CCCC(=O)c2nc1c1ccccc1
MolClass #154357
FEWDXGMBVQULLN-UHFFFAOYSA-N
- CC(SCc1ccccc1)C(O)=O
MolClass #154358
QKHQITUHYKZKJI-UHFFFAOYSA-N
- O=C(CCCCCCCCC(=O)c1ccccc1)c1ccccc1
MolClass #154359
QQBFTUFGJSWZTP-UHFFFAOYSA-N
- ON=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
MolClass #154360
CVPWLSTUJJUXMV-UHFFFAOYSA-N
- OC1CC2CCC1C2C(O)=O
MolClass #154361
VWUFGLKXNWAAIU-UHFFFAOYSA-N
- COc1cc(ccc1O)C=C1NC(=O)NC1=O
MolClass #154362
JLQMLBNABLDJJM-UHFFFAOYSA-N
- COc1ccc2nccc(C(OC(C)=O)C3CC4CCN3CC4C=C)c2c1
MolClass #154363
LBXIBQQYUBUMMK-UHFFFAOYSA-N
- CC1CCN(CC1)C(=O)CC#N
MolClass #154364
OFLGUADWZSEQEI-UHFFFAOYSA-N
- COc1ccc(cc1Br)C=C1C(=O)NC(=S)NC1=O
MolClass #154365
MGWXRCKDEXVGDI-UHFFFAOYSA-N
- O=C1NC(=S)NC(=O)C1=Cc1cccc2ccccc21
MolClass #154366
QPTGWITYTSXRJB-UHFFFAOYSA-N
- CC(=O)CSc1snc(SCC(C)=O)c1C#N
MolClass #154367
WHNUYUHLQKDZGQ-UHFFFAOYSA-N
- COc1ccc(cc1)C=Nc1ccc(O)cc1
MolClass #154368
YONXPYGTYHMKDH-UHFFFAOYSA-N
- COc1ccc(CCNC(=S)Nc2cccc(c2)C(F)(F)F)cc1OC
MolClass #154369
IIGSAZFMDHRJOE-UHFFFAOYSA-N
- O=C(NNC(=S)NC1CC2CC1C=C2)c1cccnc1
MolClass #154370
ASJKZPIBOOENIN-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(OC)c(OC)cc1CC(=O)OC
MolClass #154371
YBOOBLNSFSZGGE-UHFFFAOYSA-N
- CCC(=O)c1c(C)c(C)c(C)c(C)c1C
MolClass #154372
DMSGZSYJORVDHE-UHFFFAOYSA-N
- COc1cc2COC(=O)Cc2cc1OC
MolClass #154373
XEZRPKWKRMROBK-UHFFFAOYSA-N
- COc1ccc(OC)c(c1)C(=O)c1cc(OC)c(OC)c(OC)c1
MolClass #154374
DVMNTTOKCWTMBQ-UHFFFAOYSA-N
- CC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1
MolClass #154375
OVXJLMSGAWNRMC-UHFFFAOYSA-N
- Cc1onc(c1NC(=O)Nc1c(Cl)cccc1Cl)c1ccccc1
MolClass #154376
WNERLKISQHMLLU-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(C(O)=O)c1C(=O)Nc1ccc(F)cc1
MolClass #154377
IXWXGAMATWJSHH-UHFFFAOYSA-N
- O=C(NN=CC=Cc1ccccc1)c1ccccc1n1cccc1
MolClass #154378
PVMRVCAHTDTZIP-UHFFFAOYSA-N
- Cc1c(C)c(C)c(CO)c(C)c1C
MolClass #154379
CMBCAWNOBIGGTE-UHFFFAOYSA-N
- COCCCNC(=S)NN=Cc1cccc(OC)c1O
MolClass #154380
PZMKXOPUYSOXMX-UHFFFAOYSA-N
- COc1cc(cc(OC)c1OC)C=C(C#N)C(N)=S
MolClass #154381
QRTVQOCXVYUFQB-UHFFFAOYSA-N
- CSC(SC)=NS(=O)(=O)c1ccccc1
MolClass #154382
XWVYQRKBYBNCLU-UHFFFAOYSA-N
- Clc1cc(Cl)c(Cl)c(n2cccc2)c1Cl
MolClass #154383
TZDGDKGBXZCKAF-UHFFFAOYSA-N
- COc1cccc(C2C3C(=O)CC(C)(C)CC=3OC3CC(C)(C)CC(=O)C2=3)c1O
MolClass #154384
POCMJJWKXCTODR-UHFFFAOYSA-N
- CCOC(=O)C(C(Nc1ccc(Cl)c(Cl)c1)c1ccccn1)c1ccccc1
MolClass #154385
DLJGMFPFKWJQMF-UHFFFAOYSA-N
- OC(=O)CSCc1ccccc1
MolClass #154386
AWLVTQRRKPBQEQ-UHFFFAOYSA-N
- FC(F)(F)c1cc(NCCC#N)cc(c1)C(F)(F)F
MolClass #154387
FELVVGBGNQORQT-UHFFFAOYSA-N
- Nc1ccccc1SCC(=O)Nc1c(F)cccc1F
MolClass #154388
ZCXPCHXYBVZUHD-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(cc(c1OC)[N+]([O-])=O)C(F)(F)F
MolClass #154389
OGCSDXHNTBFFGT-UHFFFAOYSA-N
- Cc1cccc(NCN2C(=O)CCC2=O)n1
MolClass #154390
ZMTZXOMSLLVIRG-UHFFFAOYSA-N
- Fc1cccc(F)c1C(=O)N1CCN(CC1)C(=O)c1c(F)cccc1F
MolClass #154391
TXQKKKORYGTEKR-UHFFFAOYSA-N
- Fc1ccccc1NC(=O)C(Cl)Cl
MolClass #154392
QTWULMASGKOCHL-UHFFFAOYSA-N
- COc1ccc(OC)c(c1)S(=O)(=O)Oc1ccc(cc1)C#N
MolClass #154393
IORYRRDRZKZFFW-UHFFFAOYSA-N
- CCN(CC)CCNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
MolClass #154394
BDJOEWWIQUMNBP-UHFFFAOYSA-N
- Fc1cccc(Cl)c1C(=O)Nc1ccccc1SCc1cccc(c1)C(F)(F)F
MolClass #154395
UITNFELKPWJMHQ-UHFFFAOYSA-N
- COc1ccc(OC)c(c1)S(=O)(=O)NCc1c(F)cccc1Cl
MolClass #154396
UTMUMBCCKZZGKH-UHFFFAOYSA-N
- Clc1cccc(N2CCCC2)c1C#N
MolClass #154397
NPMKXWZWYDSBOE-UHFFFAOYSA-N
- Clc1cccc(Cl)c1OCC#C
MolClass #154398
HCGOBPUSIBTNRV-UHFFFAOYSA-N
- Clc1cc(Cl)cc(c1)n1cccc1
MolClass #154399
IEWRGYRCGQVEMJ-UHFFFAOYSA-N
- Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)Nc1ccccc1N
MolClass #154400
CMLCZYQCHNIRCV-UHFFFAOYSA-N
- FC(F)(F)c1cc(cc(c1)S(=O)(=O)NC(=N)c1sccc1)C(F)(F)F
MolClass #154401
KMNAPCKRQYNMOV-UHFFFAOYSA-N
- CC(=O)c1ccccc1OC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
MolClass #154402
VLAVMEHPOILKBN-UHFFFAOYSA-N
- Clc1ccc(OC(=O)c2c(Cl)cccc2Cl)c(Cl)c1
MolClass #154403
AVBLWFBYHBYGJS-UHFFFAOYSA-N
- ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl
MolClass #154404
MIUDTZXWNHEWKG-UHFFFAOYSA-N
- Cc1cc(C)c(I)c(C)c1
MolClass #154405
GTPNXFKONRIHRW-UHFFFAOYSA-N
- Cc1cc(Br)c(NC(=O)C(Cl)(Cl)Cl)c(Br)c1
MolClass #154406
SMCZHOOTXAYWDS-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(OCCO)c(c1)[N+]([O-])=O
MolClass #154407
YYTMNJWMYPSLOD-UHFFFAOYSA-N
- Cc1onc(c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(Cl)c(Cl)c1
MolClass #154408
YPCGPSIDBQCNEW-UHFFFAOYSA-N
- Ic1sc(I)cc1
MolClass #154409
PNYWRAHWEIOAGK-UHFFFAOYSA-N
- Br.CC(C)(C)c1nc(N)sc1Br
MolClass #154410
NLQBJHKZVBOVLM-UHFFFAOYSA-N
- Cc1onc(c1C(=O)OCC(F)(F)F)c1c(Cl)cccc1Cl
MolClass #154411
RFRGWWNQTUOFOY-UHFFFAOYSA-N
- CN(C)C=C(C#N)C(=O)Nc1ccc(F)c(Cl)c1
MolClass #154412
DMLUQMJMYFWUGV-UHFFFAOYSA-N
- Cc1onc(c1C(=O)c1ccc(F)cc1)c1c(F)cccc1Cl
MolClass #154413
OHUFQPSFPZYAEV-UHFFFAOYSA-N
- Cc1onc(c2c(F)cccc2Cl)c1C(=O)Oc1ccccc1
MolClass #154414
OHVHZBXWUUMIJQ-UHFFFAOYSA-N
- CSc1cc(cc(SC)c1SC)C(F)(F)F
MolClass #154415
FQGDLFLKJDPASE-UHFFFAOYSA-N
- CN(N1C=Nc2ccccc2C1=O)C(=O)Nc1ccccc1
MolClass #154416
QMOZJLZDTCSHDT-UHFFFAOYSA-N
- [O-][N+](=O)c1c(C)nn(C)c1C
MolClass #154417
YSZYFGMARJFMJK-UHFFFAOYSA-N
- CC(=O)c1cnn(c2ccccc2)c1C
MolClass #154418
FZEDJUVQMGBVRC-UHFFFAOYSA-N
- Cn1nc(C)c(NS(=O)(=O)c2cc(Cl)sc2Cl)c1C
MolClass #154419
AFRUZPOIXKTEJR-UHFFFAOYSA-N
- COC(CNc1cccc(Cl)c1C#N)OC
MolClass #154420
OWMKKMQYEYGNBW-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(nc1)N1CCN(CC1)C(SC)=NC#N
MolClass #154421
UWCSYEGCOPIEBW-UHFFFAOYSA-N
- CC1CCC(=O)C=1OS(=O)(=O)c1cc(C)c(Cl)cc1Cl
MolClass #154422
CWCRUAFTNRRLJA-UHFFFAOYSA-N
- Clc1ccc(NC(=O)NC(=O)C2CCN(CC2)c2cccc(Cl)c2C#N)cc1
MolClass #154423
LHHFICASJUSTQI-UHFFFAOYSA-N
- Cc1n(nnc1c1ccnc(N)n1)c1ccc(Cl)cc1Cl
MolClass #154424
AOMYQLFOXGBVIK-UHFFFAOYSA-N
- Fc1ccc(CNS(=O)(=O)c2cccc(c2)C(F)(F)F)c(F)c1
MolClass #154425
MWHOFOZNZHJUBS-UHFFFAOYSA-N
- Cn1nc(C)c(N=Nc2ccc(C)cc2)c1O
MolClass #154426
YPPUPVSIRZPXDQ-UHFFFAOYSA-N
- CC(=O)C1Sc2ccccc2NC=1C
MolClass #154427
WBZVLPUFAVZNKB-UHFFFAOYSA-N
- CCNS(=O)(=O)c1cc(Cl)sc1Cl
MolClass #154428
KQDQINTXQXTLDF-UHFFFAOYSA-N
- Clc1ccc(cc1Cl)C1CC(=O)CC(=O)C1
MolClass #154429
RNSOWNAHAULUPX-UHFFFAOYSA-N
- FC(F)(F)c1ccc(cc1)C1CC(Cl)=CC(=O)C1
MolClass #154430
BDMVAJQYQRBVHD-UHFFFAOYSA-N
- CC(=O)C1C(=O)CC(CC1=O)c1ccc(Cl)cc1
MolClass #154431
KDOCVXNHAYWJIJ-UHFFFAOYSA-N
- CC(=O)c1oc(cc1)c1ccc(Cl)c(Cl)c1
MolClass #154432
ZRPOSCDUALZSLM-UHFFFAOYSA-N
- COC(OC)C(C)(O)c1c(OC)cccc1OC
MolClass #154433
KKCCWHWMQJWBEF-UHFFFAOYSA-N
- Cn1nc(C)c(N=Nc2ccc(Cl)cc2)c1O
MolClass #154434
GFKJLEZNPCADRG-UHFFFAOYSA-N
- [O-][N+](=O)c1scc(c1)C#N
MolClass #154435
NACMZLGGHMPMKQ-UHFFFAOYSA-N
- CC(C)c1ccc(NC(=S)NN=C(C)c2occc2)cc1
MolClass #154436
OWIWJGRXEAFEBV-UHFFFAOYSA-N
- COc1ccc(C=NNC(=O)CC#N)cc1OC
MolClass #154437
MSTGEGLMWQNHML-UHFFFAOYSA-N
- Cc1ccc(NC(=O)CC#N)c(C)c1
MolClass #154438
PGRWYBYKTWXNDT-UHFFFAOYSA-N