Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Cc1cccc(NC(=O)c2ccccc2)c1
MolClass #154439
PDEGMQCBLXQVLD-UHFFFAOYSA-N
- Cc1ccc(NC(=S)C(C#N)C(=O)N2CCCC2)c(C)c1
MolClass #154440
BGFSBVZAGBHONE-UHFFFAOYSA-N
- Cc1ccc(cc1C)C1=NN(c2ccccc2)C(=O)c2ccccc21
MolClass #154441
IUXWFBDNIPEJFE-UHFFFAOYSA-N
- Cn1c2CCCCc2c2CCCCc12
MolClass #154442
HKJGFGUEJZPZOO-UHFFFAOYSA-N
- Brc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1
MolClass #154443
LAKCKAIWLZKUHH-UHFFFAOYSA-N
- Nc1sc2CCCCCc2c1C#N
MolClass #154444
GBQACFCEZPKMTA-UHFFFAOYSA-N
- Cl.COc1ccc(cc1)N1C(=N)SC=C1c1ccc(C)cc1
MolClass #154445
PUMCKJQKKBSAEA-UHFFFAOYSA-N
- Cl.Cc1ccc(CSC(N)=NN)cc1
MolClass #154446
FVJPPDZHSNPPPK-UHFFFAOYSA-N
- COc1ccc(C=C2CCC(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC
MolClass #154447
NADUQCROZYTGPH-UHFFFAOYSA-N
- CN1CC(=Cc2ccccc2Cl)C(=O)C(C1)=Cc1ccccc1Cl
MolClass #154448
MWLWIHNJMRZSMD-UHFFFAOYSA-N
- [ClH-].C1CNC(SCc2ccccc2)=[NH+]C1
MolClass #154449
NJSXCNRJMKBBPV-UHFFFAOYSA-O
- Nc1ccccc1C(=O)NN=Cc1cccc2ccccc21
MolClass #154450
NWLDMUAWNQLFOL-UHFFFAOYSA-N
- Cl.CCN1CNC(SCc2ccc(C)cc2)=NC1
MolClass #154451
TZELFEAVKHKUJD-UHFFFAOYSA-N
- Br.CCN1CNC(SCc2ccc(Br)cc2)=NC1
MolClass #154452
DLUBIPJSPCVTEO-UHFFFAOYSA-N
- Br.Clc1ccc(cc1)C1=CSC2=NCCCN21
MolClass #154453
UIBWWDDPPMJVSM-UHFFFAOYSA-N
- Cl.Clc1cccc(Cl)c1CSC1=NCCCN1C1CCCCC1
MolClass #154454
AVFJVQHFYCPWEF-UHFFFAOYSA-N
- COc1cc(cc(OC)c1OC)C1N=C(SC(=N1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
MolClass #154455
MOENCTQRCQBPEV-UHFFFAOYSA-N
- I.CSC1NCN(CN=1)Cc1ccccc1
MolClass #154456
HJIHGJMBPQDZCA-UHFFFAOYSA-N
- CCCCCCCCCCCCN1CNC(=S)NC1
MolClass #154457
TYYWCVCFXRCUIP-UHFFFAOYSA-N
- Cl.CC1SC(=N)N(Cc2ccccc2Cl)N=1
MolClass #154458
YSPDSZWWUMNVNF-UHFFFAOYSA-N
- Clc1ccc(NC(=O)CC2NCCN(Cc3ccccc3)C2=O)cc1
MolClass #154459
HQDFIGREQWXMGT-UHFFFAOYSA-N
- c1ccc(cc1)c1ncc2C=CC=Cn21
MolClass #154460
BLGGTXOVNVHSSV-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(SC2NCCN=2)c(Cl)c1
MolClass #154461
BKYCPHKAFHYRAI-UHFFFAOYSA-N
- Cl.Cc1ccc(c(C)c1)C(=O)NNC(=O)c1ccncc1
MolClass #154462
VNEVLMSJLQNQSK-UHFFFAOYSA-N
- FC(F)(F)c1cc(cc(c1)S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
MolClass #154463
AXLVQGWTRIHZGY-UHFFFAOYSA-N
- Cl.O=C(CCN1CCOCC1)c1ccc2OCCOc2c1
MolClass #154464
ZTJKTSSBHOYAEP-UHFFFAOYSA-N
- Cc1onc(c2ccccc2Cl)c1C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1sccn1
MolClass #154465
SEOGYIAFHAQLNQ-UHFFFAOYSA-N
- Cc1onc(c2ccccc2Cl)c1C(=O)N1CCCN2C1c1ccccc1C2=O
MolClass #154466
JOEKILANTPKDGJ-UHFFFAOYSA-N
- FC(F)(F)c1cccc(c1)N=C1NC2(CCCCC2)C(=C)S1
MolClass #154467
LOHYEVBHNIGKCE-UHFFFAOYSA-N
- OC(=O)c1ccc(cc1)N=Cc1ccc2OCOc2c1
MolClass #154468
OKGVQSBODARQNC-UHFFFAOYSA-N
- Clc1ccc(cc1Cl)C(NCc1ccccc1)C#N
MolClass #154469
ZHVNHVHWCPTXII-UHFFFAOYSA-N
- Clc1ccccc1C1NC(=O)c2ccccc2N1
MolClass #154470
YTAHHRUYKJSTCG-UHFFFAOYSA-N
- COc1cc(C=Nc2ccc(F)cc2)cc(OC)c1OC
MolClass #154471
JXQGHUZUXKDNSY-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1SCc1nnc(S)n1c1cccc(c1)C(F)(F)F
MolClass #154472
WOIAVOUVKRGLSF-UHFFFAOYSA-N
- Fc1ccc(cc1F)N1C(=O)C2C3CC(C=C3)C2C1=O
MolClass #154473
KUEKSEKKGSRTFY-UHFFFAOYSA-N
- Cc1cccc(NC(=S)NCc2ccncc2)c1
MolClass #154474
ABUBLNRFQSHZDT-UHFFFAOYSA-N
- Clc1ccccc1NC(=S)NCc1cccnc1
MolClass #154475
DMSSDFOJIJVRBZ-UHFFFAOYSA-N
- CCOC(=O)c1ccc(NC(=S)N2CCOCC2)cc1
MolClass #154476
DPDJFIFQGIOISE-UHFFFAOYSA-N
- Cc1onc(c2ccccc2Cl)c1C(=O)Nc1ccc2OCOc2c1
MolClass #154477
DDQVXGLUXPNBER-UHFFFAOYSA-N
- Cc1ccc(Cl)cc1NC(=S)N(CCC#N)N=Cc1ccc2OCOc2c1
MolClass #154478
DYKDVDAISBLVMF-UHFFFAOYSA-N
- CSC(SC)=NC(=O)c1c(Cl)cccc1Cl
MolClass #154479
RCSXFKBBHSQYID-UHFFFAOYSA-N
- CSC(SC)=CC(=O)c1ccc(Cl)cc1
MolClass #154480
GPYHXBMRTUGLQA-UHFFFAOYSA-N
- CC(C)CC1NC(=O)NC1=O
MolClass #154481
WLRZLHCGXUHRIG-UHFFFAOYSA-N
- Clc1ccc(cc1)C(=O)NC1=CC2C(COC2=O)OC1=O
MolClass #154482
SUMZINJBTSCQSA-UHFFFAOYSA-N
- CCOC(=O)c1csc(NN=C2CCCc3ccccc32)n1
MolClass #154483
RRFSWCVRYKTYKK-UHFFFAOYSA-N
- CCOC(=O)c1c(C)csc1N
MolClass #154484
ILYCZKOBLRJJSW-UHFFFAOYSA-N
- CCOC(=O)CC(=O)Nc1scc(C)c1C(=O)OCC
MolClass #154485
DFNSSEKQONZPCG-UHFFFAOYSA-N
- Nc1cc(nc(N)n1)c1ccc(Cl)cc1
MolClass #154486
RGQMMCAWKASJGS-UHFFFAOYSA-N
- OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F
MolClass #154487
SMPJBTIFNUUWGQ-UHFFFAOYSA-N
- COC(=O)CSc1ncnc2c(C)csc12
MolClass #154488
DJOSLIPUXGYBQR-UHFFFAOYSA-N
- FC(F)(F)c1cc(cc(c1)C(F)(F)F)c1noc(n1)C1CCc2ccccc2O1
MolClass #154489
IIJIVFCMNSINFI-UHFFFAOYSA-N
- NNC(=O)c1cnn(c2ccc(Cl)cc2)c1C(F)(F)F
MolClass #154490
XAUUHCLUKWEZCQ-UHFFFAOYSA-N
- COC(=O)c1sccc1NC(=O)C1CC1
MolClass #154491
MBWCDOKLMGRGGO-UHFFFAOYSA-N
- CCOC(=O)c1cnn(c2ccc(N)cc2)c1C(F)(F)F
MolClass #154492
FBVMBKURYFZUDE-UHFFFAOYSA-N
- COC(=O)c1ccsc1N
MolClass #154493
DGGJQLCAYQCPDD-UHFFFAOYSA-N
- COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)cc1
MolClass #154494
IGNFPIDOKBKTED-UHFFFAOYSA-N
- COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1cc(Cl)cc(Cl)c1
MolClass #154495
HUZVHGYEFVVOCQ-UHFFFAOYSA-N
- COC(=O)c1cc(OC)c(OC)cc1n1c(C)ccc1C
MolClass #154496
JMGDVUYVXVYJKO-UHFFFAOYSA-N
- CCOC(=O)c1ccc(NC(N)=S)cc1
MolClass #154497
ZJGHEUYKWKTKCH-UHFFFAOYSA-N
- Cc1onc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1
MolClass #154498
FYWYEKMRMBRTHF-UHFFFAOYSA-N
- Cn1nccc1NS(=O)(=O)c1cccc(Cl)c1
MolClass #154499
XTRRHAGONXMDII-UHFFFAOYSA-N
- Cc1onc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)cc2)c1
MolClass #154500
DLPXPHGWIHKZNQ-UHFFFAOYSA-N
- Cn1nccc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C
MolClass #154501
NOPZFLUAIHQOMC-UHFFFAOYSA-N
- CC(C)(C)c1ccc(cc1)c1sc(C(N)=O)c(N)c1
MolClass #154502
OGIKEMGUAQEZJE-UHFFFAOYSA-N
- Cn1ncc(C(=O)ON=C(N)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1n1cccc1
MolClass #154503
RTAOECXPOAAASN-UHFFFAOYSA-N
- CC(C)(C)c1ccc(CSc2nc(N)cc(O)n2)cc1
MolClass #154504
ASEDNWCJVUADNB-UHFFFAOYSA-N
- COC(=O)c1csc2c(cc(nc21)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1)C(F)(F)F
MolClass #154505
CPYNCMVBCMMXAC-UHFFFAOYSA-N
- Clc1ccc(Sc2ncnc3ccsc23)cc1
MolClass #154506
CLOWJDJTWZWUPN-UHFFFAOYSA-N
- OC(CNCCc1sccc1)COc1ccccc1
MolClass #154507
JIFWIFHOIKSLPO-UHFFFAOYSA-N
- COC(=O)c1ccccc1CSc1nccc(n1)C(F)(F)F
MolClass #154508
SQWSKYQBBTVLAB-UHFFFAOYSA-N
- COC(=O)C1=CN(Cc2ccc(cc2)C(F)(F)F)C=C(F)C1=O
MolClass #154509
IKOKWEUCTMEFRI-UHFFFAOYSA-N
- Cc1cccc(NC(=S)NC2CC3CC2C=C3)c1
MolClass #154510
DIQQTQFOIIOKAB-UHFFFAOYSA-N
- COc1ccc(cc1OC)c1c(C)nc2ccc(Cl)cc2c1c1ccccc1
MolClass #154511
FVVURMPCGUWQAJ-UHFFFAOYSA-N
- COC(=O)Cc1nc(NC(=O)c2ccccc2)sc1C
MolClass #154512
XBZRZUMTFAIQAH-UHFFFAOYSA-N
- Clc1sc(cc1)c1csc(n1)c1oncc1
MolClass #154513
BCADUAUCQWHBIB-UHFFFAOYSA-N
- C1CCN2C(C1)CSC2=Nc1ccc2OCOc2c1
MolClass #154514
SESNPWANOFSHCQ-UHFFFAOYSA-N
- CCOC(=O)C1C(CC(=CC1=O)c1sccc1)c1ccc(OC)c(OC)c1Cl
MolClass #154515
AVONFMMOVPWFHQ-UHFFFAOYSA-N
- OC1(CCN(CC1)Cn1c(=O)c2ccccc2c1=O)c1ccc(Cl)cc1
MolClass #154516
NMEXQYKPGMZELX-UHFFFAOYSA-N
- OC(CSc1ccccc1)CN1CCN(CC1)c1ccc(cn1)C(F)(F)F
MolClass #154517
AUFBUFJSMWPMLU-UHFFFAOYSA-N
- COC(=O)c1ccc(n1C)S(=O)(=O)N1CCC(CC1)C(N)=O
MolClass #154518
GKRYDJDOJUZGPY-UHFFFAOYSA-N
- Fc1ccc(NC(=O)NCc2onc(n2)c2ccc(cc2)C(F)(F)F)c(F)c1
MolClass #154519
VRIPMAPMGMALOI-UHFFFAOYSA-N
- COC(=O)c1ccc(n1C)S(=O)(=O)NCc1ccccc1
MolClass #154520
WXZRIDXMPBFFJL-UHFFFAOYSA-N
- CC(=O)Nc1cccc(c1)n1nnc(SCc2ccccc2)n1
MolClass #154521
ANFRNGBKIUAZLH-UHFFFAOYSA-N
- Cc1c(scc1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
MolClass #154522
SSELCIPOLLBZAC-UHFFFAOYSA-N
- Fc1ccc(cc1Cl)S(=O)(=O)NCc1ccc2OCOc2c1
MolClass #154523
TXJGMXWQSJLVDU-UHFFFAOYSA-N
- CCCc1cc(nn1c1ccccc1)C(=O)Nc1ccc(cc1)N(CC)CC
MolClass #154524
DVIFFCKLYXJEFK-UHFFFAOYSA-N
- OC(=O)c1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
MolClass #154525
GWABUIDFZMRJTA-UHFFFAOYSA-N
- COc1cc2N=C(OC(=O)c2cc1OC)c1sccc1
MolClass #154526
XMPVZWXWJBMOPQ-UHFFFAOYSA-N
- Cc1cccc2N=C(OC(=O)c12)c1ccccc1
MolClass #154527
AQVDVCGLXXGBPF-UHFFFAOYSA-N
- COC(=O)c1cccc(NC(=O)CC2N(CCNC2=O)C(=O)c2sccc2)c1
MolClass #154528
KQQOEVNQDGWUNX-UHFFFAOYSA-N
- COc1ccc(cc1)C(=O)c1sc(Nc2ccccc2)nc1c1ccccc1
MolClass #154529
IRJBYMFVFODZTL-UHFFFAOYSA-N
- Cc1ccc(C)n1c1ccc(cc1)C(=O)NNC(=O)c1ccc2nccnc2c1
MolClass #154530
KWBFJFIYZDNEFK-UHFFFAOYSA-N
- Cc1ccc(cc1)C(C#N)=c1ccc(=NO)c(Cl)c1Cl
MolClass #154531
QRHOAJNVKXSSAQ-UHFFFAOYSA-N
- CCSC(SCC)C(O)C(O)C(O)CO
MolClass #154532
IZQLWYVNJTUXNP-UHFFFAOYSA-N
- NC(=O)NC1OC(CO)C(O)C(O)C1O
MolClass #154533
FKWQEFWENKGUGF-UHFFFAOYSA-N
- O.Ic1cc(cc(I)c1C#N)C#N
MolClass #154534
MBWJEAXBXBMKOC-UHFFFAOYSA-N
- COc1ccccc1N1CCN(CC1)Cc1ccc(F)cc1
MolClass #154535
ALIVYXMWXKJRRK-UHFFFAOYSA-N
- Clc1ccc2ocnc2c1
MolClass #154536
VWMQXAYLHOSRKA-UHFFFAOYSA-N
- Cn1c2CCCC(=NOC(=O)c3ccc(Cl)cc3Cl)c2c2ccccc12
MolClass #154537
KNYSZIJZRAHHBF-UHFFFAOYSA-N
- COc1ccccc1N1CCN(CC1)C(=O)c1sccc1
MolClass #154538
OQQADZFNFNHIJO-UHFFFAOYSA-N