Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Nc1ccc2nonc2c1N
MolClass #154539
SHWDQDBUVFATHY-UHFFFAOYSA-N
- [O-][N+](=O)C1(C(=O)c2ccccc2C1=O)c1ccccc1
MolClass #154540
SZEZISNSHMXCSS-UHFFFAOYSA-N
- Clc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC(=O)Cc1ccccc1
MolClass #154541
CKTWRSXKSVXUJN-UHFFFAOYSA-N
- Brc1ccccc1C(=O)ON=Cc1ccc2OCOc2c1
MolClass #154542
KHSPTYRGZYCPIY-UHFFFAOYSA-N
- CC(C)(C)OC(=O)N1CCN(CC1)Cc1ccccc1
MolClass #154543
GVHSMUYEAWMYLM-UHFFFAOYSA-N
- CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
MolClass #154544
NJIZUWGMNCUKGU-UHFFFAOYSA-N
- Sc1sc(SCCSc2sc(S)nn2)nn1
MolClass #154545
PVMJDOURKFUWGA-UHFFFAOYSA-N
- CC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)C(N)=O
MolClass #154546
OCFYTKZXDSNICX-UHFFFAOYSA-N
- Cc1ccc2cc(C)c(C)cc2c1
MolClass #154547
UNBZRJCHIWTUHB-UHFFFAOYSA-N
- NC(C(O)=O)c1ccccc1
MolClass #154548
ZGUNAGUHMKGQNY-UHFFFAOYSA-N
- OC1(Cc2ccccc2C2=NCCN21)c1ccc(F)cc1
MolClass #154549
ASAXCWFAAMUWMC-UHFFFAOYSA-N
- OCc1ccccc1c1ccccc1
MolClass #154550
VKTQADPEPIVMHK-UHFFFAOYSA-N
- CSc1nn(c(N)n1)c1ccccc1
MolClass #154551
BBKFWNMLFVXYLO-UHFFFAOYSA-N
- Cn1nc(O)cc1C(=O)NN
MolClass #154552
VUPZUFCFYRSPJZ-UHFFFAOYSA-N
- Nc1ncnc(SCc2ccc(Cl)cc2)n1
MolClass #154553
OUGVSSFFUKQJJM-UHFFFAOYSA-N
- Clc1ccc(cc1)C=C1c2ccccc2c2ccccc21
MolClass #154554
ASZNQDQGGOSSEM-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(Cl)c(Sc2ccccc2)cc1Sc1ccccc1
MolClass #154555
XHZHCLDMZQRBLA-UHFFFAOYSA-N
- CCOC(=O)c1ccc(N2CCOCC2)c(c1)N=Cc1cc(Cl)ccc1O
MolClass #154556
CYKZPCKPRZTJRC-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1Sc1ccccn1)C(C)=O
MolClass #154557
FCOYEURPIOTRFX-UHFFFAOYSA-N
- FC(F)(F)c1cc(NC(=S)N(CCC#N)CC2CCCO2)cc(c1)C(F)(F)F
MolClass #154558
IOYMNCOARVSXDS-UHFFFAOYSA-N
- OCc1ccccc1C(=O)NN=Cc1sccc1
MolClass #154559
PIHOZAURZHIHOR-UHFFFAOYSA-N
- Cn1nc(C)cc1NC(=O)Nc1cccc(c1)C(F)(F)F
MolClass #154560
IRZCAOAGIHTTDK-UHFFFAOYSA-N
- Clc1ccc(cc1)S(=O)(=O)CCN1CCOCC1
MolClass #154561
OASLHYGUAWCWEL-UHFFFAOYSA-N
- Cc1cc(NC(=O)C(Cl)(Cl)Cl)n(n1)c1ccccc1
MolClass #154562
YQHIHCXIPDTEDT-UHFFFAOYSA-N
- CCN(CCS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
MolClass #154563
NJTACFAXAOUSSJ-UHFFFAOYSA-N
- Fc1cccc(Cl)c1CNC(C#N)=C(NCc1sccc1)C#N
MolClass #154564
ZOBHHNUDEASLEW-UHFFFAOYSA-N
- CN1c2ccccc2C(=O)C(=NNc2ccccc2F)S1(=O)=O
MolClass #154565
ZFHPTWLHMPJFRP-UHFFFAOYSA-N
- CC1Nc2n(ncc2C#N)C(=O)C=1
MolClass #154566
VPHCXZSGPYIITA-UHFFFAOYSA-N
- COCC1Nc2cc(nn2C(=O)C=1)C(C)(C)C
MolClass #154567
XCTKKWPSCHZPLY-UHFFFAOYSA-N
- CSc1n(C)nc(c2sccc2)c1C#N
MolClass #154568
UCUNIZDKYMRVOV-UHFFFAOYSA-N
- CN(C)C=C1C(=O)c2ccccc2N(C)S1(=O)=O
MolClass #154569
WTFMHLWMZPALMH-UHFFFAOYSA-N
- CC(=O)CS(=O)(=O)c1ccc(Cl)cc1
MolClass #154570
BRDBHPZILGTBFY-UHFFFAOYSA-N
- O=S(=O)(CC#N)c1sccc1
MolClass #154571
JWLFPYPXODBUFB-UHFFFAOYSA-N
- Cc1c(scc1S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)NN=Cc1c(Cl)cccc1Cl
MolClass #154572
BTQRCCDKURIQCL-UHFFFAOYSA-N
- CC(=O)C(=CNc1ncccn1)S(=O)(=O)c1ccc(Cl)cc1
MolClass #154573
BNBWBMJLLNDWFK-UHFFFAOYSA-N
- CCOC(=O)C1C=Nc2cc(C)nn2C=1C
MolClass #154574
NPHJHMNEJZRHGG-UHFFFAOYSA-N
- Cc1ccc(cc1)S(=O)(=O)C(=NO)C#N
MolClass #154575
DRSUYPDLWGTIFL-UHFFFAOYSA-N
- CCSc1ncccc1C(=O)NC(CCSC)C(=O)OC
MolClass #154576
XDXPMSKLJTXFIO-UHFFFAOYSA-N
- CC(C)(C)S(=O)(=O)C(=CN1CCCCC1)C#N
MolClass #154577
PJFUZJDFRPRLFW-UHFFFAOYSA-N
- COC(=O)C1CSCC=1Nc1ccc(Cl)cc1
MolClass #154578
KBZUEXLGDZQZNG-UHFFFAOYSA-N
- CC1n2nc(cc2N=CC=1S(=O)(=O)c1ccc(Cl)cc1)C(C)(C)C
MolClass #154579
RABKEMOQZIYCDL-UHFFFAOYSA-N
- CC1C=C(n2nc(cc2N=1)c1ccc(cc1)C(C)(C)C)C(F)(F)F
MolClass #154580
RZFGYVQWYJKBFC-UHFFFAOYSA-N
- CCSc1sc(C(=O)OC)c(c2ccc(Cl)cc2)c1C#N
MolClass #154581
ZDLLIKSBKBDCAH-UHFFFAOYSA-N
- COC(=O)c1scc(c1NN=C(C#N)C(=O)c1ccccc1)S(=O)(=O)C(C)C
MolClass #154582
TVZIJNOEBATRII-UHFFFAOYSA-N
- COc1ccc(cc1)c1c(sc(SC)c1C#N)C(O)=O
MolClass #154583
CGHMBDXBFGRSNF-UHFFFAOYSA-N
- CC(C)(C)S(=O)(=O)c1cnc(N)nc1N
MolClass #154584
OJZIKVJYVVQUDG-UHFFFAOYSA-N
- Cc1cscc1S(=O)(=O)c1ccc(Cl)cc1
MolClass #154585
BTQFGBGTXZGTPE-UHFFFAOYSA-N
- CC(C)S(=O)(=O)c1csc(C(N)=O)c1Cl
MolClass #154586
ZZONNJJZOMQJBJ-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1Sc1ccc(Cl)cc1)C(F)(F)F
MolClass #154587
ZUYDWYRPRVMBLC-UHFFFAOYSA-N
- CCOC(=O)c1sc(SC(C)C)c2C(=O)CCCc12
MolClass #154588
CMDNLAPAEVHOQL-UHFFFAOYSA-N
- CC(=O)c1sc(SCc2ccc(Cl)cc2)c2C(=O)CC(C)(C)Cc12
MolClass #154589
ZZMPWPMHSGCQSB-UHFFFAOYSA-N
- CSc1sc(C#N)c2CCCC(O)c12
MolClass #154590
OWFFHXLCUONEAM-UHFFFAOYSA-N
- CCOC(=O)c1sc(c2C(O)CCCc12)S(C)(=O)=O
MolClass #154591
MXYDQYSGXYICQK-UHFFFAOYSA-N
- CCOC(=O)c1sc2sc(c(C)c2c1C)C(=O)c1ccc(Cl)cc1
MolClass #154592
OIGXCWMHXIKQHV-UHFFFAOYSA-N
- CSc1sc(C(O)=O)c(C)c1C=C
MolClass #154593
YYBMYUZFQKZPKK-UHFFFAOYSA-N
- CC(=O)OCc1oc(cc1)C=C(C#N)S(=O)(=O)c1ccc(Cl)cc1
MolClass #154594
GVNDWZGDPKWLSR-UHFFFAOYSA-N
- Clc1ccc(cc1)S(=O)(=O)CCN(Cc1sccc1)C=C(C#N)S(=O)(=O)c1ccc(Cl)cc1
MolClass #154595
XUBIKOOEACNJIF-UHFFFAOYSA-N
- NC(=S)CSc1ccccc1
MolClass #154596
ZRDOSZLCJHRADP-UHFFFAOYSA-N
- Cn1c(S)nnc1CSc1ccccc1
MolClass #154597
VAAKURABAPVEEN-UHFFFAOYSA-N
- Cc1nn(Cc2oc(S)nn2)c(C)c1Br
MolClass #154598
KPWNHJXAVOVBHW-UHFFFAOYSA-N
- COC(=O)c1cscc1Sc1ccc(Cl)cc1
MolClass #154599
NJFQCQSYIJGCNG-UHFFFAOYSA-N
- COC(=O)c1ccc2C(=O)CS(=O)(=O)N(C)c2c1
MolClass #154600
UEHJSPSKPQORNS-UHFFFAOYSA-N
- FC(F)(F)c1ccc(nc1)S(=O)(=O)C(=CNc1ccc2OCCOc2c1)C#N
MolClass #154601
ABYGFMKZFCYZPV-UHFFFAOYSA-N
- Sc1nccc(n1)c1ccc(Cl)cc1
MolClass #154602
TWKIWOOKHPWUIM-UHFFFAOYSA-N
- Clc1ccc(Sc2nccnc2C#N)cc1
MolClass #154603
UQBRLOPXSHPRLS-UHFFFAOYSA-N
- N#CC1COc2ccccc2O1
MolClass #154604
DNLJHDDOVWQQEW-UHFFFAOYSA-N
- OC(=O)CSCCOc1ccccc1
MolClass #154605
SHWKIHWUFNTMIB-UHFFFAOYSA-N
- NC(=S)c1ccc2nonc2c1
MolClass #154606
GGDQNCSDFBIOQD-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(SCCOC(=O)Nc2ccccc2)c2nonc21
MolClass #154607
LDSAQJRISYVPQH-UHFFFAOYSA-N
- COc1cc(Cl)c(Cl)cc1Cl
MolClass #154608
SXKBHOQOOGRFJF-UHFFFAOYSA-N
- Oc1cc(nc2cc(Cl)cc(Cl)c12)C(F)(F)F
MolClass #154609
UPYWRJPYAKQWLV-UHFFFAOYSA-N
- CCOC(=O)NC(=O)C1=CN(Cc2sccc2)C(=O)NC1=O
MolClass #154610
CSDKKPGKIDDRAE-UHFFFAOYSA-N
- CC(C)N1C=C(C#N)C(=O)N(Cc2ccccc2)C1=O
MolClass #154611
CGYSBPLTCJYBOI-UHFFFAOYSA-N
- CCOC(=O)CN1C(=O)N(C=C(C#N)C1=O)C(C)C
MolClass #154612
KMGGZXYSRIQEQT-UHFFFAOYSA-N
- OCc1nccn1Cc1ccc(Cl)cc1
MolClass #154613
WBQUIVPYPWINGE-UHFFFAOYSA-N
- CC(C)(O)C#Cc1ccc(cc1)C=NO
MolClass #154614
YWARVELZTLHCRL-UHFFFAOYSA-N
- Cc1c(Br)sc2ccc(Cl)cc12
MolClass #154615
RWFPSUKDYYBMHU-UHFFFAOYSA-N
- O=C(Nc1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
MolClass #154616
WGGBWHQLKQIGBR-UHFFFAOYSA-N
- OC(=O)c1cncc(c1)C#Cc1ccccc1
MolClass #154617
DXJZBANECHYHRT-UHFFFAOYSA-N
- ON=Cc1sccc1Oc1ccccc1
MolClass #154618
ILHMQLOQEDQAAU-UHFFFAOYSA-N
- COC(=O)c1oc(cc1)C#Cc1ccccc1
MolClass #154619
XBGYVGZZCQDFDV-UHFFFAOYSA-N
- CCOC(=O)c1c(O)c2cccc(c2nc1SC)C(F)(F)F
MolClass #154620
HYKHMSOQDYMNMM-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(c(Cl)c1)C(=O)OC
MolClass #154621
PICNSXCJRMYANX-UHFFFAOYSA-N
- Cn1c(S)nnc1CSCC(=O)Nc1ccccc1
MolClass #154622
FBMSDZNLGQKTIB-UHFFFAOYSA-N
- CCCN1C(=O)N(C=C(C#N)C1=O)c1ccc(Cl)cc1
MolClass #154623
ZQRFNOYYXUIXFH-UHFFFAOYSA-N
- CC(=O)NC(=O)C(=CN1CCN(CC1)Cc1ccccc1)C#N
MolClass #154624
NXMZFTHUHISXMZ-UHFFFAOYSA-N
- NC(=O)CCSCCC(N)=O
MolClass #154625
GNAYFTGREAJJLY-UHFFFAOYSA-N
- Oc1cc(nc2c(Cl)cccc12)C(F)(F)F
MolClass #154626
SBVZSZNYPRWWNN-UHFFFAOYSA-N
- Fc1ccccc1CN(C(=O)CC#N)C(=O)NC1CCCCC1
MolClass #154627
NFFCXIFQAZWQLG-UHFFFAOYSA-N
- CCCCOc1cc(ccc1OC)C(O)=O
MolClass #154628
MVXLURPNIOZKDD-UHFFFAOYSA-N
- C1CN(CCC1n1nnc2cccnc12)Cc1ccccc1
MolClass #154629
YVXLVLHIIQUIJM-UHFFFAOYSA-N
- CCCCNC(=O)NCCSCc1occc1
MolClass #154630
UKZBJMDNRKONJO-UHFFFAOYSA-N
- Clc1ccc(cc1)C(=O)NCCSCc1occc1
MolClass #154631
CYPNVXBHMJXMTK-UHFFFAOYSA-N
- FC(F)(F)C1=CC(=Nc2cc(nn21)c1occc1)c1occc1
MolClass #154632
HJXYGCWNWSYIEU-UHFFFAOYSA-N
- Cn1c(SCc2ccccc2)nnc1c1ccc2ncccc2c1
MolClass #154633
CBWTXXCSXKCYTK-UHFFFAOYSA-N
- COc1ccc(cc1)c1ccnc(SCC(=O)NCCSCc2occc2)n1
MolClass #154634
DIIMUQILVRTZKZ-UHFFFAOYSA-N
- FC(F)(F)C1=CC(=Nc2cc(nn21)C1CC1)c1ccc(Cl)cc1
MolClass #154635
SGTUJCBCUJLALA-UHFFFAOYSA-N
- Cn1c(SCC(=O)N2CCOCC2)nnc1c1ccc2ncccc2c1
MolClass #154636
AZBOMXDLBDGLSI-UHFFFAOYSA-N
- COc1cccc(NC(=O)NC2Cc3ccccc3C2)c1
MolClass #154637
KUYJWUAWWBCGBI-UHFFFAOYSA-N
- Brc1cncc(c1)C(=O)NC1Cc2ccccc2C1
MolClass #154638
GYMDCRHQVFOAAR-UHFFFAOYSA-N