Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Cc1c(Cl)cccc1N=C1SCC(=O)N1Cc1ccco1
MolClass #150839
MVHMWLMRWSUVPI-UHFFFAOYSA-N
- CC(NC(=S)NN=Cc1ccccc1O)c1ccccc1
MolClass #150840
MZVWNSPJIZHZPA-UHFFFAOYSA-N
- CCNC(=S)NN=Cc1cc(Cl)cc(Cl)c1O
MolClass #150841
LPOUICRMYKUGGG-UHFFFAOYSA-N
- CC(C)(C)NC(=S)NN=Cc1cc(Br)c(O)c(Br)c1
MolClass #150842
KTCZPVMDPQRDKL-UHFFFAOYSA-N
- CCOC(=O)c1ccc(Cl)c(N=Cc2cc(Cl)cc(Cl)c2O)c1
MolClass #150843
OEKAYQSWYXVWNL-UHFFFAOYSA-N
- Oc1c(Cl)cc(Cl)cc1C=Nc1nc(-c2ccc3ccccc3c2)cs1
MolClass #150844
IKRWIBUOFJWQPB-UHFFFAOYSA-N
- CC(=NNc1ccccc1)c1cc(Cl)cc(Cl)c1O
MolClass #150845
NDRZMEMBKZRNMD-UHFFFAOYSA-N
- O=C(Nc1ccc(Cl)cc1)ON=Cc1ccn(-c2ccccc2)n1
MolClass #150846
IDSSPCBZANWIRZ-UHFFFAOYSA-N
- COc1cc(CCC(C)=NO)ccc1OCc1ccc(Cl)c(Cl)c1
MolClass #150847
KHZJAYWDAIUPAY-UHFFFAOYSA-N
- O=C1C(=Cc2cccs2)COc2ccccc21
MolClass #150848
ZNSDCNJMPKNYLO-UHFFFAOYSA-N
- COC(=O)C=C1OC(c2ccc(OC)cc2)=CC1=O
MolClass #150849
SSGGEULUTOSRAD-UHFFFAOYSA-N
- O=C(C=C1Nc2ccccc2NC1=CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
MolClass #150850
BYFFOBTUCVRBOH-UHFFFAOYSA-N
- CCOC(=O)c1c(N=Cc2cc(Br)c(Br)cc2O)sc2c1CCCC2
MolClass #150851
GGBRXCNVQHIVCL-UHFFFAOYSA-N
- O=C1CSC(=Nc2cc(Cl)cc(Cl)c2)N1Cc1cccnc1
MolClass #150852
ZMIUJRDDBXLUOY-UHFFFAOYSA-N
- COc1ccccc1NC(=S)NN=Cc1ccccc1O
MolClass #150853
SHJZPKKWLIZRGD-UHFFFAOYSA-N
- Oc1c(Br)cc(Br)cc1C=Nc1ccccn1
MolClass #150854
DMKCSXSPFSKZOB-UHFFFAOYSA-N
- C(=NC(N=Cc1ccccc1)c1ccccc1)c1ccccc1
MolClass #150855
VUYRFIIFTJICNA-UHFFFAOYSA-N
- CCOc1ccc(C=C(C)[N+](=O)[O-])cc1OC
MolClass #150856
GGJAAVDMUPIJAR-UHFFFAOYSA-N
- O=C(NN=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1Oc1ccccc1
MolClass #150857
VRRJFOORURUTMG-UHFFFAOYSA-N
- O=C(NN=Cc1cc(Br)ccc1O)c1ccccc1Oc1ccccc1
MolClass #150858
LMSMSKDRWVCKIZ-UHFFFAOYSA-N
- Cc1cc(N=Cc2cc(Cl)cc(Cl)c2O)no1
MolClass #150859
XCUJGLTVYMOHQD-UHFFFAOYSA-N
- CC(=Cc1ccc2c(c1)OCO2)[N+](=O)[O-]
MolClass #150860
CCEVJKZHAJJQJR-UHFFFAOYSA-N
- O=C1C(=Cc2c(F)cccc2Cl)Cc2ccccc21
MolClass #150861
MLVPZNQXPDJUEK-UHFFFAOYSA-N
- O=C1C(=Cc2ccc(C(F)(F)F)cc2)COc2ccccc21
MolClass #150862
QQQRPLKCVLQRMZ-UHFFFAOYSA-N
- C=CCOc1ccc(C=C[N+](=O)[O-])cc1
MolClass #150863
KUXFIAUFKSDYBY-UHFFFAOYSA-N
- CC(=O)Nc1ccc(C=C[N+](=O)[O-])cc1
MolClass #150864
BWLIIZFNXSJVLW-UHFFFAOYSA-N
- O=C1C(=Cc2ccccn2)CCc2ccccc21
MolClass #150865
ZXFHIHFMBOWHPB-UHFFFAOYSA-N
- COc1ccc(N=C2SCC(c3ccc(C)cc3)=NN2CCO)cc1
MolClass #150866
RQPBYKZNFKWZQS-UHFFFAOYSA-N
- CC1CC(=NNc2ccc(Br)cc2)c2cc(Cl)ccc2S1
MolClass #150867
JODKQJIBGJIJGN-UHFFFAOYSA-N
- CC1CC(=NNc2ccc(Br)cc2)c2cc(Cl)ccc2S1(=O)=O
MolClass #150868
JNOSGALIRMRYIB-UHFFFAOYSA-N
- Cc1cccc(Cl)c1C=NNC(N)=S
MolClass #150869
IXKVLXCXKZQRSM-UHFFFAOYSA-N
- CN(C)C=C1CSc2ccc(Cl)cc2C1=O
MolClass #150870
NUYRGKLFMDRVBG-UHFFFAOYSA-N
- ClC1=C(C=Nc2ccc(Cl)cc2)CSc2ccc(Cl)cc21
MolClass #150871
MAZHQLQUACVMDP-UHFFFAOYSA-N
- CC1(C)CC(=NNc2ccc(C(F)(F)F)cc2)c2cc(C(C)(C)C)c(O)c(O)c2O1
MolClass #150872
MULUIACPKHHNDQ-UHFFFAOYSA-N
- OC(CNCc1ccc(Cl)cc1)CON=CC1=C(Cl)c2cc(Cl)ccc2OC1
MolClass #150873
JHYPUIPZEJEFFE-UHFFFAOYSA-N
- COC(=O)c1sccc1-c1ccc(C=C[N+](=O)[O-])o1
MolClass #150874
JIAGGNSLDSCFSX-UHFFFAOYSA-N
- O=C1OC(c2ccccc2)=CC1=Cc1ccccc1
MolClass #150875
LISLDGCWYOIVSJ-UHFFFAOYSA-N
- Cc1ccc(C=C2CSc3ccc(F)cc3C2=O)cc1
MolClass #150876
JCZHTZRHTXQQRS-UHFFFAOYSA-N
- COc1ccc(C=C2CSc3ccc(F)cc3C2=O)cc1
MolClass #150877
UJXZCHUIGOGYDK-UHFFFAOYSA-N
- Oc1c(Br)cc(Br)cc1C=Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1
MolClass #150878
WGLCOVGRIPQOCD-UHFFFAOYSA-N
- Oc1c(Cl)cc(Cl)cc1C=Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1
MolClass #150879
ZLJUCPLLBQVEDD-UHFFFAOYSA-N
- COc1cc(Br)cc(C=Nc2ccc(Sc3ccccc3)nc2Sc2ccccc2)c1O
MolClass #150880
OTYLONZRHSYDDJ-UHFFFAOYSA-N
- Cc1ccc(-n2cccc2)c(NS(=O)(=O)c2ccc(-c3ccon3)s2)c1
MolClass #150881
ICRXQFQFIAVTES-UHFFFAOYSA-N
- CC(=O)c1ccc(Cl)c(N=Cc2cc(Cl)cc(Cl)c2O)c1
MolClass #150882
RZCHRSXEBHTAPB-UHFFFAOYSA-N
- CC(=O)c1ccc(Cl)c(N=Cc2cc(Br)cc(Br)c2O)c1
MolClass #150883
RJPKSLSMUNOOIQ-UHFFFAOYSA-N
- COc1cc(N=Cc2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c(OC)cc1Cl
MolClass #150884
CTKTZPWPWINIDP-UHFFFAOYSA-N
- COc1cc(N=Cc2cc(Cl)cc(Cl)c2OC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl
MolClass #150885
NOVQTWURJLTYFW-UHFFFAOYSA-N
- COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC
MolClass #150886
WJBQKDFFVRSQLH-UHFFFAOYSA-N
- COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OC
MolClass #150887
XTGQOMLYELWPJQ-UHFFFAOYSA-N
- COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2ccc([N+](=O)[O-])cc2C#N)cc(OC)c1OC
MolClass #150888
SXTWUHCGLPETJO-UHFFFAOYSA-N
- CC(C)(C)NC(=S)NN=Cc1ccccc1O
MolClass #150889
OANVZAJLFWBRAE-UHFFFAOYSA-N
- CC(=NNC(N)=S)c1csc(-c2ccccc2)n1
MolClass #150890
YTIRHOCYWDBJQI-UHFFFAOYSA-N
- CC(C)(C)c1cc(C(=O)C(C#N)=NNc2ccc(Cl)cc2)no1
MolClass #150891
FVOOXEZIGUERJS-UHFFFAOYSA-N
- Cc1cccc(NN=C(C(=O)c2cccs2)C(=O)C(F)(F)F)c1
MolClass #150892
YNUQHMHMYSUKFL-UHFFFAOYSA-N
- CC(=NNC(N)=S)c1ccc(Oc2c(Cl)cncc2Cl)cc1
MolClass #150893
ZAKRNKMZQWVQEU-UHFFFAOYSA-N
- COc1cc(Cl)ccc1NN=C(C#N)C(N)=O
MolClass #150894
DIZKUNDLPYRSHF-UHFFFAOYSA-N
- CC(C)(C)c1ccc(NN=C(C#N)C(N)=O)cc1
MolClass #150895
UBEDZAQQKZALMK-UHFFFAOYSA-N
- Brc1ccc(cc1)C1NC(=O)C=C(N=1)c1ccccc1
MolClass #150896
NWLGEROFKWQNOK-UHFFFAOYSA-N
- CN(C)c1nc(nc2ccccc21)c1ccccc1O
MolClass #150897
PHLWOEBBOPNRIU-UHFFFAOYSA-N
- CCN(CC)CCN1C(=O)c2cc3ccccc3cc2N=C1C=Cc1ccc(Cl)cc1
MolClass #150898
OVUKCALCMRIXMU-UHFFFAOYSA-N
- CCN(CC)c1ccc2N=c3c(Oc2c1)cc(=O)c1ccccc13
MolClass #150899
VOFUROIFQGPCGE-UHFFFAOYSA-N
- OC(=O)c1ccc2c(c1)c1cc(ccc1S2(=O)=O)C(O)=O
MolClass #150900
HLYRFUQKRBQPDX-UHFFFAOYSA-N
- [O-]S(=O)(=O)CCC[n+]1c(sc2ccc(OC)cc21)C=C(OCC)SC
MolClass #150901
LUVKWYVUWASLNH-UHFFFAOYSA-N
- CCCCCCc1cc(O)c2C3CC(C)CCC=3C(=O)Oc2c1
MolClass #150902
ICDBBXTXPHUQSO-UHFFFAOYSA-N
- OC(=O)c1cc(nc2c(=O)cc(O)c(=O)c12)c1ccccc1
MolClass #150903
TYGAOWUHMHGMMA-UHFFFAOYSA-N
- CCCCc1ccc(Nc2nc(nc(C)c2CC)n2nc(C)cc2C)cc1
MolClass #150904
CPQJENMZRYXNHC-UHFFFAOYSA-N
- CN1C(N(C)c2ccccc12)c1cccc(CC=C)c1O
MolClass #150905
SQGBIEBHZJWTFB-UHFFFAOYSA-N
- COc1ccc(cc1)C(=O)NC1CN(N(C)C=1C)c1ccccc1
MolClass #150906
YTRPRVBTNPTRTN-UHFFFAOYSA-N
- Cc1ccn(CN2CCN(Cn3ccc(C)n3)C2=S)n1
MolClass #150907
PGUYFJWNVPDKPX-UHFFFAOYSA-N
- CCOC(=O)CC1NCCNC1=O
MolClass #150908
HNYRNJAZRKCHSC-UHFFFAOYSA-N
- COc1cc(Cl)cc2C=CC3(Oc12)N(C)c1ccccc1c1ccccc13
MolClass #150909
CGGJMJZNSUVYDG-UHFFFAOYSA-N
- CCOC(=O)c1cnc2c(ccc3nsnc32)c1O
MolClass #150910
KFGGDAPRLSFMQA-UHFFFAOYSA-N
- Clc1ccc(cc1)c1nnc(NCCN2CCOCC2)c2ccccc21
MolClass #150911
FBAHDBPEBDEZBK-UHFFFAOYSA-N
- Nc1nn2C(=Nc3ccccc3c2n1)c1ccccc1
MolClass #150912
YPGYUALAPJVOQN-UHFFFAOYSA-N
- Cc1nn(c2ccccc2)c2sc(C#N)c(N)c12
MolClass #150913
BLPQYNXHZFLVEE-UHFFFAOYSA-N
- CCOC(=O)C(C(=O)OCC)c1ccc2cccc(O)c2n1
MolClass #150914
SPCVJOAWSRWHGS-UHFFFAOYSA-N
- OC(=O)CN1C(c2ccccc2)c2cc(Br)ccc2NC1=O
MolClass #150915
KIGAQBWTEAOVHD-UHFFFAOYSA-N
- CCN(CC)CCOC(=O)c1ccc2nc(N)sc2c1
MolClass #150916
KSABDNVOHOFEFC-UHFFFAOYSA-N
- Cc1ccc(c2nsnc12)S(=O)(=O)NCC(O)=O
MolClass #150917
MLMBKZSBMZUMBA-UHFFFAOYSA-N
- CCN(CC)CCCC(C)Nc1nc(C)nc2cc(Cl)ccc12
MolClass #150918
AJYXURRZDRISPR-UHFFFAOYSA-N
- COc1ccc2N=C(CC(=S)Nc2c1)c1ccccc1
MolClass #150919
GEJQQZQAKCMMFY-UHFFFAOYSA-N
- CC1=Nc2ccc(Br)cc2C(N1CC(O)=O)c1ccccc1
MolClass #150920
MJSQQOFQNKKYSK-UHFFFAOYSA-N
- CN(C)c1cc(nc(N)n1)c1ccccc1
MolClass #150921
JZARMCYNEGDPGB-UHFFFAOYSA-N
- CCN(CC)c1ccc2C=C(C(=N)Oc2c1)C(=O)Nc1cccc(c1)C(F)(F)F
MolClass #150922
MNZIDYDKYVQMSS-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)N=C1Sc2cccc3cccc(C1=O)c23
MolClass #150923
SXFOKYPBZYZHCJ-UHFFFAOYSA-N
- CN1C(=O)NC(c2ccccc2Cl)C2C(=O)CC(C)(C)CC1=2
MolClass #150924
YAZBUQOJORLGJW-UHFFFAOYSA-N
- COc1ccc(cc1)c1nnc2n1C(C)(C)Cc1cc(OC)c(OC)cc12
MolClass #150925
XVLBBAYBMQFPAO-UHFFFAOYSA-N
- CCOC(=O)C1C(NC(=O)NC=1C)c1ccccc1OCc1ccccc1
MolClass #150926
KUQMSODVBGUZCO-UHFFFAOYSA-N
- CCOC(=O)C1C(C(O)=O)C(=C(C)NC=1C)C(=O)OCC
MolClass #150927
USGQSNVLGQWBEC-UHFFFAOYSA-N
- CCOc1cc(ccc1O)C1Nc2ccc3ccccc3c2C2CC(C)(C)CC(=O)C1=2
MolClass #150928
LGDZYLLNUHZLKZ-UHFFFAOYSA-N
- CCOC(=O)Cc1nnc2n1c1nonc1N=C2Nc1ccccc1Cl
MolClass #150929
MAXSGCKJNJKWIL-UHFFFAOYSA-N
- OC(=O)CN1CC(=O)Oc2ccccc12
MolClass #150930
FYMAUNOZQOLGTF-UHFFFAOYSA-N
- CS(=O)(=O)NCCNC(=O)c1nonc1N
MolClass #150931
IIEBEWBCEDDTJL-UHFFFAOYSA-N
- CCOC(=O)c1ccc(Nc2nc3nonc3nc2NCc2occc2)cc1
MolClass #150932
YLCHITURPIWMGS-UHFFFAOYSA-N
- COc1cc(cc(OC)c1OC)C(=O)Nc1ccc2oc(nc2c1)c1ccncc1
MolClass #150933
BQSMIMMDGSJVKD-UHFFFAOYSA-N
- Cc1cc(C)c2c(N)c3ccccc3nc2n1
MolClass #150934
TZNYLDDNIITWPM-UHFFFAOYSA-N
- CCN(CC)c1ccc2C3CC(C)(NC(=O)C3=C(C)O)Oc2c1
MolClass #150935
XFRFQMGLZRJGFZ-UHFFFAOYSA-N
- CSc1snc(SC)c1C(=O)NCCNS(=O)(=O)c1ccc(C)cc1
MolClass #150936
JPLSPRMSBDOXEW-UHFFFAOYSA-N
- OC(=O)c1cccnc1SCCCN1C(=O)c2cccc3cccc(C1=O)c32
MolClass #150937
WGSCDRLDDCROHP-UHFFFAOYSA-N
- CC1(C)OC(=O)C(=CNC(CCC(O)=O)C(O)=O)C(=O)O1
MolClass #150938
XZKCNVBIJFSINY-UHFFFAOYSA-N