Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
MolClass #150739
YLJZBTWEAJMVPQ-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)Cc2ccc(OC)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
MolClass #150740
JAKHIPDGYMRYQL-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
MolClass #150741
RMZQXOIEUKQJFR-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
MolClass #150742
DMEXNBSTPQBLGQ-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
MolClass #150743
MEQKDUOJCAJYCI-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
MolClass #150744
MDORLKZSTBVNMN-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
MolClass #150745
QAQOBAJIIRCNEA-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)Cc2ccc(OC)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
MolClass #150746
QGLOBKUJWZQFRN-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
MolClass #150747
WBADMXWPJMLTLU-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
MolClass #150748
RAUYIEQDOJEKPC-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
MolClass #150749
LKYSKWRCXIHULE-UHFFFAOYSA-N
- CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
MolClass #150750
BMZMTDRLNQPZPM-UHFFFAOYSA-N
- Clc1cc(Cl)cc(C=NCc2ccccc2)c1
MolClass #150751
AHRKLFIFNSLAFK-UHFFFAOYSA-N
- CCOC(=O)CCc1cc(N=Cc2cc(Br)ccc2O)c(O)c(N=Cc2cc(Br)ccc2O)c1
MolClass #150752
ZGGLALWTOCSQNP-UHFFFAOYSA-N
- CCOC(=O)c1ccc(N=Cc2cc(Cl)cc(Cl)c2O)cc1
MolClass #150753
OMIYGSQXMPMWIY-UHFFFAOYSA-N
- Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(N=Cc2cc(Cl)cc(Cl)c2O)c1
MolClass #150754
XFWGBXCAZQDMAN-UHFFFAOYSA-N
- Cc1ccc(NC(=O)c2ccccc2N=Cc2cc(Cl)cc(Cl)c2O)c(N=Cc2cc(Cl)cc(Cl)c2O)c1
MolClass #150755
MJZDVFPUVGOBSW-UHFFFAOYSA-N
- Cc1cc(Br)c(O)c(C=NNC(=S)NC(C)(C)C)c1
MolClass #150756
AXHSBMDFKMRABG-UHFFFAOYSA-N
- CC(=NNC(=S)NCC(C)(C)C)c1cc(F)cc(Cl)c1O
MolClass #150757
WANGGOHAYHOIRM-UHFFFAOYSA-N
- C#Cc1cccc(N=Cc2cc(Cl)cc(Br)c2O)c1
MolClass #150758
OABJBZPYRGPIPZ-UHFFFAOYSA-N
- CCOc1ccccc1
MolClass #150759
DLRJIFUOBPOJNS-UHFFFAOYSA-N
- CCOc1ccc(F)c(Cl)c1
MolClass #150760
FBCRDQDDPKYKBM-UHFFFAOYSA-N
- CC1=CC(=O)C=C(C)C1(C)C
MolClass #150761
RHIYIMQPIGYWEK-UHFFFAOYSA-N
- CCOP(=O)(Cn1ccc(n1)NC(=O)c1cc(cc(c1)OC(C)C)Oc1cnc(cn1)C(=O)N1CCC1)OCC
MolClass #150762
OYUDYQMFVRHPIY-UHFFFAOYSA-N
- COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
MolClass #150763
HDDSHPAODJUKPD-UHFFFAOYSA-N
- Br.CC(=NNc1nc(C(C)(C)C)cs1)c1ccc(Cl)c(Cl)c1
MolClass #150764
LHTZPYNFHWCRAZ-UHFFFAOYSA-N
- CN(C)C=Nc1nnc(Sc2nc3c(Cl)cc(Cl)cc3s2)s1
MolClass #150765
UHKQRVHKTCJLIX-UHFFFAOYSA-N
- N#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccc(O)cc1
MolClass #150766
USPMXMITKGMMIR-UHFFFAOYSA-N
- Cn1c([N+](=O)[O-])cnc1C=C(C#N)C(=O)Nc1ccc(F)cc1
MolClass #150767
SKDGIMZHRZLHLJ-UHFFFAOYSA-N
- CC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1O
MolClass #150768
RPFYHXJJNNIMLF-UHFFFAOYSA-N
- CCOC(=O)C(=NNc1c(Cl)cccc1Cl)c1csc(N)n1
MolClass #150769
JTUGQVNGGDUOLN-UHFFFAOYSA-N
- CN1C(=CC=Cc2ccc3ccccc3[n+]2C)C=Cc2ccccc21.[IH-]
MolClass #150770
JUOYQHMMHLBSHG-UHFFFAOYSA-N
- CN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1.[IH-]
MolClass #150771
DNSCXAFEZSHPQU-UHFFFAOYSA-N
- CCCCCCCC1CCCC1=NOC(=O)c1cccs1
MolClass #150772
VYYBCAHILYIJAJ-UHFFFAOYSA-N
- COc1cc(CCC(C)=NO)ccc1OCc1ccc(Cl)cc1Cl
MolClass #150773
USTXKTNMOIJROV-UHFFFAOYSA-N
- O=C(C=CSc1nc2ccccc2s1)c1ccc(Cl)cc1
MolClass #150774
LENDLYABEQECQD-UHFFFAOYSA-N
- CCOC(=O)C(C#N)=C(Nc1ccc(C(=O)OCC)cc1)SC
MolClass #150775
SQLSVFKUDGYBPO-UHFFFAOYSA-N
- Cl.O=C1c2ccccc2OC(c2ccccc2)C1NC1CCCCC1
MolClass #150776
MVZVLVXMXAXDCF-UHFFFAOYSA-N
- Cl.O=C1c2ccccc2OC(c2ccccc2)C1NCc1ccccc1
MolClass #150777
RYONAOWCIYPQCJ-UHFFFAOYSA-N
- CC(C)C(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
MolClass #150778
YZJGSPYDFGGEIF-UHFFFAOYSA-N
- Cc1c(C)c(C)c(C(=O)c2ccc(N=Cc3cc(Cl)cc(Cl)c3O)cc2)c(C)c1C
MolClass #150779
ZWJZYGYAGPZXBU-UHFFFAOYSA-N
- S=C(NN=Cc1cccs1)NC1CC2CCC1C2
MolClass #150780
XMFRBUFYKPKFES-UHFFFAOYSA-N
- [ClH-].Fc1ccc(NC(=[NH2+])SCc2c(Cl)cccc2Cl)cc1
MolClass #150781
UKYUNSVDVCJISG-UHFFFAOYSA-O
- [ClH-].Cc1c(C)c(C)c(CSC(=[NH2+])Nc2ccc(F)cc2)c(C)c1C
MolClass #150782
PNYSVHOBAWSTBI-UHFFFAOYSA-O
- N#CC(N=Cc1cc(Cl)cc(Cl)c1O)=C(C#N)N=Cc1cc(Cl)cc(Cl)c1O
MolClass #150783
BDTLTMZQHICIIY-UHFFFAOYSA-N
- COCCCNC(=S)NN=Cc1cc(Cl)cc(Cl)c1O
MolClass #150784
VORGXWCQEJRSQU-UHFFFAOYSA-N
- COCCCNC(=S)NN=Cc1cc(Br)ccc1O
MolClass #150785
GTKSCVIWODPRPD-UHFFFAOYSA-N
- [ClH-].NC(=[NH2+])SCc1onc(n1)c1ccc(Cl)cc1
MolClass #150786
MATWUXULHXFOSP-UHFFFAOYSA-O
- [ClH-].Clc1ccc(cc1)c1noc(CSC2NCC[NH+]=2)n1
MolClass #150787
FXLMRCQHSUELJQ-UHFFFAOYSA-O
- CCCCNC(=S)NN=Cc1cc(Cl)cc(Cl)c1O
MolClass #150788
MWBSOADSUWSSHV-UHFFFAOYSA-N
- Oc1c(Cl)cc(Cl)cc1C=NNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
MolClass #150789
JCZKXRGAZAPQOY-UHFFFAOYSA-N
- N#CC(=NNc1ccc(Cl)cc1)C(N)=S
MolClass #150790
RBXSHTPRUGKWLA-UHFFFAOYSA-N
- COc1ccc(Br)c(C(=O)C(C#N)=Cc2cccs2)c1
MolClass #150791
ZCABVEWGFRBFID-UHFFFAOYSA-N
- O=C(CON=Cc1ccc(Cl)cc1Cl)NNC(=S)Nc1cc(Cl)ccc1Cl
MolClass #150792
LYZIGWMBPRMZJV-UHFFFAOYSA-N
- CC(C)(C)C(=O)C(C#N)=Cc1c(Cl)cccc1Cl
MolClass #150793
DMAQNGPWNJJGCQ-UHFFFAOYSA-N
- CC(Cc1nnn(-c2cc(C)on2)n1)=NOC(=O)Nc1ccc(Cl)cc1
MolClass #150794
CBHMDBQUKKBQCD-UHFFFAOYSA-N
- S=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1
MolClass #150795
IMPWGGGRTFHXJR-UHFFFAOYSA-N
- Nc1ccccc1C(=O)NN=Cc1cc(Cl)cc(Cl)c1O
MolClass #150796
YFBBLPMKWMGEMK-UHFFFAOYSA-N
- Nc1ccccc1C(=O)NN=Cc1cc(Br)ccc1O
MolClass #150797
AKEMLCRHZIXMAJ-UHFFFAOYSA-N
- CC(C=Cc1ccccc1)=NOC(=O)c1ccccc1Cl
MolClass #150798
RCYWWQPAOZXGFF-UHFFFAOYSA-N
- NC(=S)NN=C1CCCc2ccccc21
MolClass #150799
PRNSUJCXOCSNAQ-UHFFFAOYSA-N
- O=C(NC=Cc1ccsc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
MolClass #150800
JVYDCQNMMULBIL-UHFFFAOYSA-N
- Cc1csc2ncnc(NN=Cc3ccccc3Cl)c12
MolClass #150801
QZMTYTFYTDJJMQ-UHFFFAOYSA-N
- CC(Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1
MolClass #150802
XSCMNQGFHHGUOU-UHFFFAOYSA-N
- CCCc1cnc(N2CCN(CC(=O)N(c3ccccc3)C3CCCCC3)CC2)nc1.O=C(O)C=CC(=O)O
MolClass #150803
UIRLGQJIMNWMFZ-UHFFFAOYSA-N
- O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(-c2ccon2)s1
MolClass #150804
AQIDFNRCFWJSAK-UHFFFAOYSA-N
- COc1ccc(C(C#N)=C2C=CC(=NO)C(Cl)=C2)cc1
MolClass #150805
DFEWDPRFZHMTII-UHFFFAOYSA-N
- O=C(Nc1ccccc1)C(O)=CC(=O)c1ccc(Br)cc1
MolClass #150806
VLKXRBLLYPDQFY-UHFFFAOYSA-N
- N#CC(C#N)=CC=C(Sc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1
MolClass #150807
ZZBHKVIOLKCSRC-UHFFFAOYSA-N
- Oc1c(Br)cc(Br)cc1C=Nn1cnnc1
MolClass #150808
FSAFQDYFUJMDCZ-UHFFFAOYSA-N
- Clc1ccccc1NN=CCc1nnnn1-c1ccccc1
MolClass #150809
RXUZNXFHFOJPNZ-UHFFFAOYSA-N
- Fc1ccc(NN=CCc2nnnn2-c2ccccc2)c(F)c1
MolClass #150810
RDIZUWNOCFCTBL-UHFFFAOYSA-N
- N#CC(C#N)=CC=C(Sc1nc2ccccc2s1)c1ccc(Br)cc1
MolClass #150811
MTWJVOGOLYAWDL-UHFFFAOYSA-N
- O=C(C=Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1
MolClass #150812
NFNAVQGBWXSRFH-UHFFFAOYSA-N
- O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(Br)cc1
MolClass #150813
JQOCINUGFIYVPF-UHFFFAOYSA-N
- CC(C)(C)CNC(C#N)=C(C#N)NCc1cccc(Cl)c1
MolClass #150814
XGPGKTCJSGYXCY-UHFFFAOYSA-N
- N#CC(=NNc1ccc(Cl)cc1)C(=O)C1CC1
MolClass #150815
GQAPBPRFQIFNNV-UHFFFAOYSA-N
- N#CC(=NNc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
MolClass #150816
RBSPLDQQULXVMP-UHFFFAOYSA-N
- N#CC(=NNc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
MolClass #150817
HVZJIRSUEDKKGG-UHFFFAOYSA-N
- CSC(Nc1cccc(C(F)(F)F)c1)=C(C#N)S(=O)(=O)c1ccc(Cl)cc1
MolClass #150818
OIDZPEDDRCNOLM-UHFFFAOYSA-N
- N#CC(=NNc1ccc(C(F)(F)F)cc1)C(=O)C1CC1
MolClass #150819
RQMFVTNNPMZLGA-UHFFFAOYSA-N
- N#CC(=Cc1ccccc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccccn1
MolClass #150820
KUKMSTXYWGZWIX-UHFFFAOYSA-N
- Cn1cncc1S(=O)(=O)C(C#N)=Cc1ccccc1Sc1ccc(Cl)cc1
MolClass #150821
GSQPSOZFQZQETH-UHFFFAOYSA-N
- O=S(=O)(NN=Cc1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1
MolClass #150822
HWSDLZCLVHPENZ-UHFFFAOYSA-N
- CON=C1CC(C)(C)Cc2c(-c3ccn(C(=O)Nc4cccc(Cl)c4)n3)sc(SC)c21
MolClass #150823
CNHZMWUMBPQCFX-UHFFFAOYSA-N
- N#CC(=NNc1ccccc1)C(=O)c1ccccc1OC(F)(F)F
MolClass #150824
FZEHEKCRHULDBS-UHFFFAOYSA-N
- CS(=O)(=O)C(C#N)=Cc1ccccc1OCc1c(Cl)cccc1Cl
MolClass #150825
MQWFFVLHXWGVFQ-UHFFFAOYSA-N
- O=C(CSCc1nc(-c2ccc(Cl)cc2)cs1)NN=Cc1cccs1
MolClass #150826
JBQFMUDHUIBAML-UHFFFAOYSA-N
- CC(=NOC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCO2.CCO
MolClass #150827
NNUVYMJTYNLOMM-UHFFFAOYSA-N
- N#CC(=NNc1ccc(F)cc1)C(=O)c1ccccc1
MolClass #150828
BNBQJIJARROBBZ-UHFFFAOYSA-N
- CC(C)(O)C#Cc1ccc(C=NNc2ccccc2)cc1
MolClass #150829
OIVAUUDNJKWDEK-UHFFFAOYSA-N
- CC(C)(O)C#Cc1ccc(C=NNc2c(Cl)cc(Cl)cc2Cl)cc1
MolClass #150830
WHVLHSVHBIQKCT-UHFFFAOYSA-N
- Clc1ccc(NN=Cc2sccc2Oc2ccccc2)cc1
MolClass #150831
AVHNCQQZHSQXQP-UHFFFAOYSA-N
- CN(C)C=CC(=O)c1ccc(C#Cc2ccccc2)cc1
MolClass #150832
RJNURKQUNFBADL-UHFFFAOYSA-N
- CCOC(=O)NN=Cc1cc(Cl)cc(Cl)c1O
MolClass #150833
MVKVCPOZAMQBKR-UHFFFAOYSA-N
- N#CC(=NNc1cccc(C(F)(F)F)c1)C(=O)c1csc(-c2cccnc2)n1
MolClass #150834
VPVPMIHIQLCYFF-UHFFFAOYSA-N
- O=C(Nc1cccc(Cl)c1)ON=C1CCCc2occc21
MolClass #150835
GSTULNGHGHFFKQ-UHFFFAOYSA-N
- CC(C)(C)C(=O)NC(=S)NN=Cc1cc(Cl)cc(Cl)c1O
MolClass #150836
CTCRZPXREJLTQO-UHFFFAOYSA-N
- CSc1ccc(C=C(C)[N+](=O)[O-])cc1
MolClass #150837
MQKAYCNNJFDVDE-UHFFFAOYSA-N
- Cc1cccc(NC(=S)NN=Cc2ccc(F)cc2)c1
MolClass #150838
MMBJVDQUZFDSAC-UHFFFAOYSA-N