Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Cc1cc(ccc1OCC(=O)NCc1ccccn1)S(=O)(=O)NCc1ccccc1
MolClass #152939
AHUGSRSMOUCUGP-UHFFFAOYSA-N
- Oc1c(Cl)cc(Cl)c2CCC(=O)c12
MolClass #152940
OLRTVYHSWQCNCR-UHFFFAOYSA-N
- Br.CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CN1CCCCC1
MolClass #152941
SCBSQIMYBBFOMQ-UHFFFAOYSA-N
- Cn1c(SCC(=O)NCc2cc(ccc2O)C(=O)c2ccccc2)nnc1c1ccc(Cl)cc1Cl
MolClass #152942
KTFJZDOTNMALKY-UHFFFAOYSA-N
- COc1ccc(cc1)C=c1oc2cc(OC(=O)c3sccc3)ccc2c1=O
MolClass #152943
AXAWLPARGKGNDP-UHFFFAOYSA-N
- COc1ccc(cc1OC)c1cc(c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1)C(F)(F)F
MolClass #152944
VXMPGKPOZNCAKI-UHFFFAOYSA-N
- CC1(C)CC(=O)C(=CNCc2ccccn2)C(=O)C1
MolClass #152945
IWGISCSFIUQTIG-UHFFFAOYSA-N
- CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NCc1ccccn1
MolClass #152946
ZTPQSNVHTXWYAW-UHFFFAOYSA-N
- Cl.O=C1Nc2ccc(NCc3ccccn3)cc2N1
MolClass #152947
MSOVAIHBOKIHOI-UHFFFAOYSA-N
- CSc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)NCc1ccccn1
MolClass #152948
MAMXMDVLRIWXNO-UHFFFAOYSA-N
- CCN(CC)C(=O)NCc1ccccn1
MolClass #152949
VXNNHNOMUFYWMV-UHFFFAOYSA-N
- Oc1ccc(Cl)cc1C(=O)C=Cc1sccc1
MolClass #152950
NZCPOWKQXJUSKP-UHFFFAOYSA-N
- Oc1cc(N2CCOCC2)c(O)c2c(=O)c3ccccc3c(=O)c12
MolClass #152951
GZTDHHJOBWJCMJ-UHFFFAOYSA-N
- CC1=CC(C)(C)n2c(=O)c(=O)c3cc(O)cc1c23
MolClass #152952
OWHKINNCJFAQPU-UHFFFAOYSA-N
- Oc1ccc(cc1)C(=O)CNc1ccc(Br)cc1
MolClass #152953
GZYDJAASVJSDPP-UHFFFAOYSA-N
- COc1cc(O)c2c(=O)c3ccccc3c(=O)c2c1N
MolClass #152954
WSPPHHAIMCTKNN-UHFFFAOYSA-N
- O=C1CC(CC(=O)C1=CNCc1ccccn1)c1ccccc1
MolClass #152955
SFLYIMJJLLORQN-UHFFFAOYSA-N
- OC(=O)C1C2CCC(CC2)C1C(=O)NCc1ccccn1
MolClass #152956
RAQKQVTUZDQJHY-UHFFFAOYSA-N
- FC(F)(F)c1cccc(c1)c1noc(n1)C(=O)NCc1ccccn1
MolClass #152957
XQZJJOWWOYFQNS-UHFFFAOYSA-N
- COc1ccc(Cl)cc1NC(=S)NCc1ccccn1
MolClass #152958
ZHYPCAIURGMESQ-UHFFFAOYSA-N
- COC(=O)c1c(C)c(sc1NC(=S)NCc1ccccn1)C(=O)N(C)C
MolClass #152959
KTSNEMPGGSKCRN-UHFFFAOYSA-N
- Cn1ccnc1SCC(=O)NCc1cc(ccc1O)C(=O)c1ccccc1
MolClass #152960
GZBLTNUKRWBCBI-UHFFFAOYSA-N
- CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2cc(Br)ccc12
MolClass #152961
FAWNAWWXDKDNAS-UHFFFAOYSA-N
- Cc1cc(C)nc(SCC(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)n1
MolClass #152962
OZWFCSVCSZJPOW-UHFFFAOYSA-N
- Oc1ccnc(SCC(=O)c2ccc(O)c(O)c2)n1
MolClass #152963
UXKASPYNPHMQQJ-UHFFFAOYSA-N
- Cl.CCN1C(=N)N(CC(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c2ccccc12
MolClass #152964
RXJVBZXGRRERAV-UHFFFAOYSA-N
- CN1CCC(CC1)=NNC(=O)C(=O)NCc1ccccn1
MolClass #152965
MGOXGOSDSOVODY-UHFFFAOYSA-N
- O=C(NCc1ccccn1)c1ccc(OCC#C)cc1
MolClass #152966
RWYJTCKFTUEXTN-UHFFFAOYSA-N
- CCC(Oc1ccc(Cl)cc1)C(=O)NCc1ccccn1
MolClass #152967
OGVAUYYOSZCJEX-UHFFFAOYSA-N
- O=C(CCc1ccc(cc1)S(=O)(=O)NCCc1ccccc1)NCc1ccccn1
MolClass #152968
LXJQOINABBPHEU-UHFFFAOYSA-N
- Cl.C(NCc1ccccn1)c1ccc(cc1)c1ccccc1
MolClass #152969
WBPPODBDCYFLJH-UHFFFAOYSA-N
- Oc1ccc(cc1O)C(=O)CSc1ncccn1
MolClass #152970
RDCTUZFAHOHAHR-UHFFFAOYSA-N
- COc1ccc2c(=O)c3ccccc3c(=O)c2c1O
MolClass #152971
BYQWRZGQEZAOPQ-UHFFFAOYSA-N
- Oc1ccc(cc1O)C(=O)CSc1nnnn1c1ccc(F)cc1
MolClass #152972
NRRQKDJQQPTFNZ-UHFFFAOYSA-N
- CC1(C)CC(=O)c2c(O)cc(O)cc2O1
MolClass #152973
JFWGYKRUMPKNKF-UHFFFAOYSA-N
- O=C(NCCCCCCNC(=O)NCc1ccccn1)NCc1ccccn1
MolClass #152974
BSCWEMPMSAUIJZ-UHFFFAOYSA-N
- CC(C)=C1C2CCC1C(C2C(O)=O)C(=O)NCc1ccccn1
MolClass #152975
NFGDPQAKJHWENP-UHFFFAOYSA-N
- Cc1ccc(cc1C(=O)NCc1ccccn1)S(=O)(=O)N1CCCC1
MolClass #152976
UFRCGAFXKWDAJA-UHFFFAOYSA-N
- [O-][N+](=O)c1ncn(Cc2ccccn2)n1
MolClass #152977
YKJFLRUBBAMBON-UHFFFAOYSA-N
- Fc1ccc(NC(=O)C(=O)NCc2ccccn2)c(F)c1
MolClass #152978
RIDPULKOIJGQBL-UHFFFAOYSA-N
- COc1ccc(C=CC(=O)c2cc(Cl)ccc2O)cc1OC
MolClass #152979
SEXLWJRBWGLPOV-UHFFFAOYSA-N
- CC(C)(C)c1ccc(cc1)C(=O)Oc1ccc2C(=O)COc2c1
MolClass #152980
TUGIRKFIQSBPEH-UHFFFAOYSA-N
- Cc1c(O)ccc(C(=O)Cn2c(=O)c3ccccc3c2=O)c1O
MolClass #152981
JXHPEVKZXHUCST-UHFFFAOYSA-N
- CC(=O)NCc1cccc(CNC(C)=O)n1
MolClass #152982
VRMDOQCXSBSMJU-UHFFFAOYSA-N
- OC(=O)C1C2CCC(C=C2)C1C(=O)NCc1ccccn1
MolClass #152983
PHPVKNRANYSRPG-UHFFFAOYSA-N
- FC(F)(F)c1ccc(cc1)c1noc(n1)C(=O)NCc1ccccn1
MolClass #152984
PWJDOOWACFUREA-UHFFFAOYSA-N
- O=C(NCc1ccccn1)Nc1ccc2OCOc2c1
MolClass #152985
ZBZSVELIYJZSHN-UHFFFAOYSA-N
- CCCCC(=O)Nc1ccc(cc1)C(=O)NCc1ccccn1
MolClass #152986
DOLFWYPPLDSYPL-UHFFFAOYSA-N
- CCc1sc2nc(C)nc(NCc3ccccn3)c2c1
MolClass #152987
RAZKCGHEASFYHQ-UHFFFAOYSA-N
- O=C(NCc1ccccn1)c1oc2ccc3ccccc3c2c1
MolClass #152988
XGIRGOSFIFVMJO-UHFFFAOYSA-N
- Cl.CCOc1cc(CNCc2ccccn2)cc(Cl)c1OCc1ccccc1
MolClass #152989
XVBMOTKWDBZXGE-UHFFFAOYSA-N
- COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccccn1
MolClass #152990
XSTPUPBIXWPRNF-UHFFFAOYSA-N
- CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)c(C)c1
MolClass #152991
DJJHXXUNHPRHLH-UHFFFAOYSA-N
- C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccccn1
MolClass #152992
BOWMCSHKWFSTMZ-UHFFFAOYSA-N
- Cl.Cl.C1CN(CCO1)CCn1c(NCc2ccccn2)nc2ccccc12
MolClass #152993
HSMSQWBPJDEROW-UHFFFAOYSA-N
- C=CCOc1cccc(c1)C(=O)NCc1ccccn1
MolClass #152994
GIPAQGZAKGQWHY-UHFFFAOYSA-N
- FC(F)(F)C1=CC(=Nc2n1ncc2C(=O)NCc1ccccn1)c1sccc1
MolClass #152995
WMCUCUKLMYKNEP-UHFFFAOYSA-N
- FC(F)(F)c1ccccc1NC(=S)NCc1ccccn1
MolClass #152996
YYNIECIIKOKODP-UHFFFAOYSA-N
- Cc1cc(C)c(c(C)c1)S(=O)(=O)N1CCCC(C1)C(=O)NCc1ccccn1
MolClass #152997
RTHPTALQDVPRSE-UHFFFAOYSA-N
- COC(=O)c1c(NC(=S)NCc2ccccn2)sc2CCCc21
MolClass #152998
CORVVGHWWSGABV-UHFFFAOYSA-N
- Cl.Fc1ccccc1COc1ccccc1CNCc1ccccn1
MolClass #152999
AJZQFCOYVRYNLF-UHFFFAOYSA-N
- [O-][N+](=O)c1c(C)cccc1C(=O)NCc1ccccn1
MolClass #153000
VYAOABNZHCGVIB-UHFFFAOYSA-N
- CCOC(=O)c1ccc(NC(=O)NCc2ccccn2)cc1
MolClass #153001
SOVWUBCNAVMQMS-UHFFFAOYSA-N
- Cl.C(Nc1ccc2n(cnc2c1)c1ccccc1)c1ccccn1
MolClass #153002
FNTMGKZTXWKQLO-UHFFFAOYSA-N
- FC(F)(F)C1CC(Nc2n1ncc2C(=O)NCc1ccccn1)c1sccc1
MolClass #153003
KFRMDLBMCHSDGY-UHFFFAOYSA-N
- O=C(NCc1ccccn1)C1CCN(CC1)S(=O)(=O)c1ccc2ccccc2c1
MolClass #153004
DLVZYUBYZKSFJN-UHFFFAOYSA-N
- FC(F)(F)c1cccc(c1)C(=O)NCc1ccccn1
MolClass #153005
WOGCGGHLJSJNEO-UHFFFAOYSA-N
- OC(=O)C(CC(=O)Nc1ccc(Cl)cc1)NCc1ccccn1
MolClass #153006
QLSCPTZHXPFDFK-UHFFFAOYSA-N
- COC(=O)c1cc(sc1NC(=S)NCc1ccccn1)c1ccccc1
MolClass #153007
ZINDZMFCPRAUEY-UHFFFAOYSA-N
- CCOC(=O)c1c(NC(=O)C(=O)NCc2ccccn2)sc2CCCCc21
MolClass #153008
FSDTZAHHAAFXNX-UHFFFAOYSA-N
- OC(=O)c1ccccc1NCc1ccccn1
MolClass #153009
NCPRURHPFDPBEE-UHFFFAOYSA-N
- Cc1nn(Cc2cccc(c2)C(=O)NCc2ccccn2)c(C)c1Cl
MolClass #153010
ASWCADIBVOGSBL-UHFFFAOYSA-N
- Cl.Fc1ccc(cc1)c1oc(CNCc2ccccn2)cc1
MolClass #153011
IBZQKWCHFACEPB-UHFFFAOYSA-N
- [O-][N+](=O)c1nn(c2ccc(OC)cc2)[n+]([O-])c1NCc1ccccn1
MolClass #153012
JLPPICIBRXVUIT-UHFFFAOYSA-N
- O=C(COc1ccc(cc1)S(=O)(=O)N1CCc2ccccc12)NCc1ccccn1
MolClass #153013
PBAUOMAKPUBERH-UHFFFAOYSA-N
- CC(C)(C)c1ccc(C=CC(=O)NCc2ccccn2)cc1
MolClass #153014
BYHZETLKSKWQRS-UHFFFAOYSA-N
- Clc1cc(ccc1OCC(=O)NCc1ccccn1)S(=O)(=O)NCc1ccccc1
MolClass #153015
WYEQKXIQUCRTGC-UHFFFAOYSA-N
- O=C(NCc1ccccn1)c1ccc(cc1)n1cnnc1
MolClass #153016
YBPTVWPVYFVBQI-UHFFFAOYSA-N
- Cl.COc1cc(CNCc2ccccn2)cc(Cl)c1OCc1ccccc1F
MolClass #153017
ZUXFQAWMBSHTRC-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(NC(=O)NCc2ccccn2)cc1
MolClass #153018
GSRYGIGSFLKHJA-UHFFFAOYSA-N
- CC(=C)COc1ccc(cc1)C(=O)NCc1ccccn1
MolClass #153019
MCKPXTZQRTUXSQ-UHFFFAOYSA-N
- CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc(F)cc1
MolClass #153020
UERIMXUZBQTYAH-UHFFFAOYSA-N
- Cl.COc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl
MolClass #153021
QWRFXOQPUMHTPM-UHFFFAOYSA-N
- O=C(CCCn1c(=O)c2ccccc2c1=O)NCc1ccccn1
MolClass #153022
DLEQFNCGKAPNSD-UHFFFAOYSA-N
- Clc1ccc(CNC(=S)NCc2ccccn2)cc1
MolClass #153023
HDBAJGMVXKCIHH-UHFFFAOYSA-N
- Fc1cc(F)c(NC(=O)C(=O)NCc2ccccn2)c(Br)c1
MolClass #153024
FREZDFDQTCQLBT-UHFFFAOYSA-N
- COc1cc(NC(C)=O)c(Cl)cc1C(=O)NCc1ccccn1
MolClass #153025
OTRLQNLOSPPVOW-UHFFFAOYSA-N
- Cl.C(NCc1ccccn1)c1sccc1
MolClass #153026
PKFHFXOGUXPKIY-UHFFFAOYSA-N
- Clc1ccccc1NC(=O)NCc1ccccn1
MolClass #153027
IJXWVMXFQBODTA-UHFFFAOYSA-N
- Fc1ccc(cc1)c1noc(n1)C(=O)NCc1ccccn1
MolClass #153028
VSTRCWQXSINVTH-UHFFFAOYSA-N
- COc1cccc(c1)C1C=C(n2nc(cc2N=1)C(=O)NCc1ccccn1)C(F)(F)F
MolClass #153029
DQAGBTOFCDOJNR-UHFFFAOYSA-N
- Cl.COc1cc(CNCc2ccccn2)cc(Br)c1OCC=C
MolClass #153030
ZDOMWMUGDWODRJ-UHFFFAOYSA-N
- FC(F)(F)c1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)c1
MolClass #153031
UQSBQLBHPCBIPF-UHFFFAOYSA-N
- CC(Oc1ccc(Br)cc1)C(=O)NCc1ccccn1
MolClass #153032
REMYWSNKZZITLZ-UHFFFAOYSA-N
- S=C(NCc1ccccn1)Nc1ccc2OCOc2c1
MolClass #153033
XRBCUYUUANDJRM-UHFFFAOYSA-N
- CC(Oc1ccc(cc1)S(=O)(=O)NCc1ccccn1)C(=O)NC1CCCCC1
MolClass #153034
GYDPAHZIRBDYEU-UHFFFAOYSA-N
- COc1ccc(cc1NC(=O)c1ccccc1F)S(=O)(=O)NCc1ccccn1
MolClass #153035
QZCAGCBOMGWNPA-UHFFFAOYSA-N
- Cl.CC(NCc1ccccn1)C(O)c1ccccc1
MolClass #153036
STPAGLROHFSCKZ-UHFFFAOYSA-N
- Cl.Cl.C1CCC(CC1)n1cnc2cc(NCc3ccccn3)ccc12
MolClass #153037
JDDJJWWWFLRHHR-UHFFFAOYSA-N
- O=C(NCc1ccccn1)c1ccccc1C(=O)c1ccccc1
MolClass #153038
LLUHFIZPGCLHKV-UHFFFAOYSA-N