Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- COc1ccc(CN2C(SCC2=O)c2ccccn2)cc1
MolClass #154839
UEUCSBQSAFAKDS-UHFFFAOYSA-N
- OC(=O)c1ccccc1NC(=O)C=NNc1ccccc1
MolClass #154840
JJYMOGJBZMCAQK-UHFFFAOYSA-N
- O=C1NCCN=C(c2ccccc2)c2ccccc12
MolClass #154841
VXJXJLGYASKSMK-UHFFFAOYSA-N
- CN1CNC2N(C)C(=O)N(C)C(=O)C=2C1
MolClass #154842
YLKLVAKFSMXHBG-UHFFFAOYSA-N
- CCCCCCCC1CCC(=Cc2ccc(cc2)C=C2CCC(CCCCCCC)C2=O)C1=O
MolClass #154843
UNIXTHBKVSWLBV-UHFFFAOYSA-N
- CSC(Nc1ccc(cc1)C(C)C)=NC#N
MolClass #154844
FVARGPILKXTYBF-UHFFFAOYSA-N
- CSc1snc(SC)c1C(=O)NC(=O)Nc1ccc(F)cc1F
MolClass #154845
KYDPIIZWGGDUCL-UHFFFAOYSA-N
- CNC(=S)NNC(=N)c1ccccn1
MolClass #154846
BIYZVXHFNNODHD-UHFFFAOYSA-N
- CC(C)(C)S(=O)(=O)C(=Cc1ccc(F)cc1F)C#N
MolClass #154847
QGNKDACBHJONRS-UHFFFAOYSA-N
- OC(=O)C1CN(Cc2ccccc2Cl)C(=O)C1
MolClass #154848
PUUMWLAHRHUIBU-UHFFFAOYSA-N
- NC(=S)NN=Cc1ccc(F)c(Cl)c1
MolClass #154849
UQGDADWCJLDNJT-UHFFFAOYSA-N
- NC(=NOC(=O)c1ccccc1)c1ccc(cc1)c1csnn1
MolClass #154850
RVHHYZAPJVEQGY-UHFFFAOYSA-N
- COC(=O)CSc1sc2cc(Cl)ccc2n1
MolClass #154851
XYHBHAVDSNKJLB-UHFFFAOYSA-N
- CCOC(=O)C1=CN=C2SCCN2C1=O
MolClass #154852
HYGPOYRIGOMNSV-UHFFFAOYSA-N
- Fc1ccc2OCC(=Cc3ccc(Cl)cc3)C(=O)c2c1
MolClass #154853
MNWGVMIDPSPDIL-UHFFFAOYSA-N
- [O-][N+](=O)c1sc(Nc2ccccc2)c(C(=O)OCC)c1N
MolClass #154854
VTENDZITEQLYKZ-UHFFFAOYSA-N
- COC(=O)c1sccc1c1oc(cc1)C(C)=O
MolClass #154855
JXJPAXPTEHQKBJ-UHFFFAOYSA-N
- COC(=O)c1sccc1c1oc(cc1)C1C(=C(C)NC(C)=C1C(=O)OC)C(=O)OC
MolClass #154856
GAWXYRVWARXKLZ-UHFFFAOYSA-N
- CN(N=Cc1ccccc1)c1ncc(cc1Cl)C(F)(F)F
MolClass #154857
RFRYGOHMSMJTAI-UHFFFAOYSA-N
- Brc1ccsc1C#N
MolClass #154858
RNIRKEQGYHHNSE-UHFFFAOYSA-N
- COc1ccc(cc1)C1C(C#N)C(=S)N=C(C)C=1C(C)=O
MolClass #154859
WLWOIBPMFGJTAW-UHFFFAOYSA-N
- Clc1cccc(c1)c1csc(Nc2cccnc2)n1
MolClass #154860
TYDLBYKMMQYLSJ-UHFFFAOYSA-N
- [O-][N+](=O)c1scc(c1)C(C)=O
MolClass #154861
JGXUDXHPIWIXJZ-UHFFFAOYSA-N
- Brc1sc(cc1Br)S(=O)(=O)N1CCCCC1
MolClass #154862
PPQFWXJOSMDUJW-UHFFFAOYSA-N
- CSc1sc(cc1)C(O)=O
MolClass #154863
FWFWUSLBIIIIEN-UHFFFAOYSA-N
- FC(F)(F)c1cnc(C#N)c(Oc2ccc(Cl)cc2)c1
MolClass #154864
QREUNCYNYMZBQJ-UHFFFAOYSA-N
- Cl.COc1ccc(cc1)C(=O)C1CCNCC1
MolClass #154865
BBDTWYQCXXFKDH-UHFFFAOYSA-N
- FC(F)(F)c1ccc(NC(=O)Nc2ccccc2)c(Br)c1
MolClass #154866
RPAIPHSAUYBTRO-UHFFFAOYSA-N
- Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
MolClass #154867
XOXBUERZFCPKDR-UHFFFAOYSA-N
- Fc1ccccc1NC(=S)Nc1ccccc1F
MolClass #154868
ZBMLHTDWAFZBDE-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1N1CCC(CC1)C(=O)c1ccccc1)C(F)(F)F
MolClass #154869
LVPINRWVXQAKSJ-UHFFFAOYSA-N
- CC(=O)Nc1c(C)c(C)c(C)c(C)c1NC(C)=O
MolClass #154870
LCUPNXUCSZSLNV-UHFFFAOYSA-N
- OC(=O)C=CC(=O)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
MolClass #154871
CEPMHWWYSKYITR-UHFFFAOYSA-N
- NNC(=O)c1ccccc1O
MolClass #154872
XSXYESVZDBAKKT-UHFFFAOYSA-N
- COc1ccc(cc1)c1sc(cc1)C=C(C#N)C#N
MolClass #154873
SDPZPHYENKIYJJ-UHFFFAOYSA-N
- NC(=S)NN=Cc1cc(F)cc(F)c1
MolClass #154874
MMIVIBBXJVBNDR-UHFFFAOYSA-N
- Fc1cc(F)cc(COc2cc(Cl)cc(Cl)c2)c1
MolClass #154875
HNNQEWWETQRJNL-UHFFFAOYSA-N
- CC(C)C1=CC=C(C)C2=C(C=NNC(N)=S)C=C(C)C2=C1
MolClass #154876
SKIKHOUWJGRMDD-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(N2CCOCC2)c(c1)C(=O)OC
MolClass #154877
QVXVAXLVFPLUDM-UHFFFAOYSA-N
- CCOC(=O)Nc1ccsc1C(=O)OC
MolClass #154878
KCJYKWHUIACPDK-UHFFFAOYSA-N
- COC(=O)CCCCCCCC(=O)Nc1ccc(Cl)cc1
MolClass #154879
IMELATCSRIKJEV-UHFFFAOYSA-N
- COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2sccc2)cc1
MolClass #154880
UIPKGYJCFIYFAO-UHFFFAOYSA-N
- COC(=O)c1cccn1c1ccccc1C(=O)OC
MolClass #154881
NBUJGODDDXDZOD-UHFFFAOYSA-N
- FC(F)(F)c1ccc(Cl)c(c1)c1oc(cc1)C=C(C#N)C#N
MolClass #154882
XKMKGLMVMOCSLL-UHFFFAOYSA-N
- COC(=O)c1ccc(cc1)c1ccccc1F
MolClass #154883
VNTSDXWGEZLFNC-UHFFFAOYSA-N
- CCC(=NOc1ccc(cn1)C(F)(F)F)c1ccc(cc1)c1ccccc1F
MolClass #154884
MFXJLBMJYSWOKN-UHFFFAOYSA-N
- CN(C)C=C1CSc2ccc(F)cc2C1=O
MolClass #154885
GDACSVMXEOGHNC-UHFFFAOYSA-N
- CC(=O)CC(C)=Nc1ccc(cc1)C(F)(F)F
MolClass #154886
XGQWIZYOHSRQEN-UHFFFAOYSA-N
- Cc1nnsc1C(=O)ON=C1CCSc2ccc(F)cc12
MolClass #154887
PPUBKYGDPAKKHS-UHFFFAOYSA-N
- Cc1ccc(c(C)c1)c1csc(n1)c1ccc(Cl)cc1
MolClass #154888
PFEPDTLNDAEBJL-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
MolClass #154889
QJKVFIFWUDURNK-UHFFFAOYSA-N
- COc1cc(cc(c1C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
MolClass #154890
QCBHWKUFEGRZSV-UHFFFAOYSA-N
- O=S(=O)(c1ccccc1)C(=Cc1ccc(Oc2ccccc2)nc1)C#N
MolClass #154891
XCFMKJPREVMSNL-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(nc1N1CCCCC1)N1CCCCC1
MolClass #154892
BTDRVZHFTKDTHS-UHFFFAOYSA-N
- COc1ccc(NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1
MolClass #154893
FLIWQURPNUSETL-UHFFFAOYSA-N
- Cc1onc(C)c1C(=O)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
MolClass #154894
PDXPOPQHWANHPS-UHFFFAOYSA-N
- Cc1onc(C)c1NC(N)=O
MolClass #154895
CSLRISDYBRAABM-UHFFFAOYSA-N
- COc1cccc(c1)c1oc(N)c(n1)C#N
MolClass #154896
KSANBLQOENUBGA-UHFFFAOYSA-N
- COc1ccc(NS(=O)(=O)c2c(C)onc2C)cc1
MolClass #154897
USZWEVQJHWPOAD-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)n1nc(cc1C(C)(C)C)C(C)(C)C
MolClass #154898
VPLNGJNZSRWNGF-UHFFFAOYSA-N
- Cc1onc(C)c1C(=O)N1CCOCC1
MolClass #154899
LMQNTMULXPNSPL-UHFFFAOYSA-N
- COc1cc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc(c1)C(F)(F)F
MolClass #154900
ITQNOLDIDJHOAX-UHFFFAOYSA-N
- COc1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(c1)C(F)(F)F
MolClass #154901
GMVBWONMEQSXRN-UHFFFAOYSA-N
- CC(C)(C)C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
MolClass #154902
RPUROLJDHBACJK-UHFFFAOYSA-N
- Cc1onc(c2c(F)cccc2Cl)c1C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
MolClass #154903
CRXQFYLEEFVWPP-UHFFFAOYSA-N
- Cc1onc(c2c(Cl)cccc2Cl)c1C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
MolClass #154904
FEXUCRXJGYCZBV-UHFFFAOYSA-N
- Cc1onc(C)c1c1onc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
MolClass #154905
BUWOLDDWAOWVEC-UHFFFAOYSA-N
- FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)NC1CCCCC1
MolClass #154906
QSHFQMBSVDYLGK-UHFFFAOYSA-N
- COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F
MolClass #154907
BQCBYIWBDVWQQA-UHFFFAOYSA-N
- Cc1cc(C)cc(NC(=S)N2CCN(CC2)c2ncc(cc2Cl)C(F)(F)F)c1
MolClass #154908
UUFYQUCXFRJEIR-UHFFFAOYSA-N
- FC(F)(F)c1cnc(N2CCN(CC2)C(=S)Nc2ccccc2)c(Cl)c1
MolClass #154909
ANVZCOSXHTWWON-UHFFFAOYSA-N
- CCN(CC)c1ccc(NC(=O)c2c(F)cccc2F)c(n1)N(CC)CC
MolClass #154910
YOIOHUCAVRMHCP-UHFFFAOYSA-N
- COc1ccccc1N1CCN(CC1)S(=O)(=O)c1cc(C)c(Cl)cc1C
MolClass #154911
PFDDLONRECFGLY-UHFFFAOYSA-N
- CC(C)c1ccccc1NC(=S)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
MolClass #154912
JIOMXSLKYUSSQD-UHFFFAOYSA-N
- FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)Nc1ccc(Cl)cc1
MolClass #154913
OSZUEADDBITSNY-UHFFFAOYSA-N
- COc1ccccc1N1CCN(CC1)C(=O)Nc1cc(Cl)cc(Cl)c1
MolClass #154914
PUZDZERWWISKMQ-UHFFFAOYSA-N
- COc1cc(NC(=S)N2CCN(CC2)c2ccccc2OC)c(OC)cc1Cl
MolClass #154915
RXPHNIBZXFEBDE-UHFFFAOYSA-N
- FC(F)(F)c1cnc(N2CCN(CC2)C(=O)COc2ccc3OCOc3c2)c(Cl)c1
MolClass #154916
OJWLNKJWJQFBLN-UHFFFAOYSA-N
- FC(F)(F)c1ccc(nc1)N1CCN(CC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
MolClass #154917
AASSAEMKHZWXDP-UHFFFAOYSA-N
- FC(F)(F)Oc1ccc(cc1)n1cccc1C=C(C#N)S(=O)(=O)c1ccccc1
MolClass #154918
JSVYAZZJTGSYMT-UHFFFAOYSA-N
- Clc1ccc(CSCCNC(=O)c2ccc(Cl)cc2)cc1
MolClass #154919
CURIYHGUJUPDSQ-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(Oc2cccc3cccnc23)cc1
MolClass #154920
AVLOTNQUWDWUNC-UHFFFAOYSA-N
- CC(C)(C)c1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1
MolClass #154921
QTZAERHXMOBSFL-UHFFFAOYSA-N
- Cc1cc(C)c(CSCCNC(=O)Nc2ccc(F)cc2F)c(C)c1
MolClass #154922
MAIFCMMKZIMUJN-UHFFFAOYSA-N
- Cc1ccc(n2cccc2)c(NC(=S)Nc2ccc(Br)cc2OC(F)(F)F)c1
MolClass #154923
CIRAJMSAUFURCE-UHFFFAOYSA-N
- COc1ccccc1NC(=O)NCCSCc1ccccc1Cl
MolClass #154924
ZZQFXEYXHVFBIB-UHFFFAOYSA-N
- CC(C)(C)c1cc(n(n1)c1ccc(cc1)N=Cc1cc(Br)cc(Br)c1O)C(C)(C)C
MolClass #154925
SVRAXVROVJPGJK-UHFFFAOYSA-N
- Cc1onc(c2ccccc2)c1c1onc(CSc2ccc(cn2)C(F)(F)F)n1
MolClass #154926
ORJZGLFLJIJUPB-UHFFFAOYSA-N
- CCOC(=O)c1cc(oc1C)c1ccc(N)cc1
MolClass #154927
HOOXMKJYQNXIIY-UHFFFAOYSA-N
- Cc1n(c2ccccc2)c(cc1C(O)=O)c1ccccc1
MolClass #154928
DWIYTBRYOQDHTE-UHFFFAOYSA-N
- CC(C)(C)c1ccc(cc1)c1scc(n1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
MolClass #154929
UJOPBCUTHIBQCL-UHFFFAOYSA-N
- CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c1csc(n1)c1ccc(Cl)cc1
MolClass #154930
TVZAKLQPQXJCAD-UHFFFAOYSA-N
- Cc1ccc(c(C)c1)c1csc(n1)c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
MolClass #154931
TZBFAVHXBMDFJY-UHFFFAOYSA-N
- FC(F)(F)c1ccc(Oc2ccc(cc2)c2scc(n2)c2ccc(cc2)C#N)nc1
MolClass #154932
WVACUNCTSVXMMM-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)c1csc(CCSCC(=O)OC)n1
MolClass #154933
GWSBCTURRDVEQT-UHFFFAOYSA-N
- FC(F)(F)c1ccc(cc1)c1scc(n1)c1ccc2OCCCOc2c1
MolClass #154934
DVRUVTLMYGHGGN-UHFFFAOYSA-N
- Cc1ccc(cc1C)c1csc(CC#N)n1
MolClass #154935
WPXOBNJMZQWUIG-UHFFFAOYSA-N
- CCCc1ccc(cc1)c1onc(n1)c1ccc(C)cc1
MolClass #154936
XWNVVWQHPDBJHS-UHFFFAOYSA-N
- CCn1nc(C)c(Br)c1c1onc(n1)c1ccc(cc1)C(F)(F)F
MolClass #154937
YFTUPYLXTPTYDY-UHFFFAOYSA-N
- Cc1ccc(cc1C)n1nc(cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
MolClass #154938
MPPMYWBESPFIFE-UHFFFAOYSA-N