Molecule card · MolClass #12919
1916793
1916793: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 12919
- InChIKey
- LEJYNWBGJSODAW-CJLVFECKSA-N
- Canonical SMILES
- CCCC(=NNC(=O)COc1ccc(cc1Cl)Cl)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C18H17BrCl2N2O2/c1-2-3-16(12-4-6-13(19)7-5-12)22-23-18(24)11-25-17-9-8-14(20)10-15(17)21/h4-10H,2-3,11H2,1H3,(H,23,24)/b22-16+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]COc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 1915533#12761
- 1915828#12820
- 1915905#12836
- 1917083#12956
- 1917171#12962
- 1917434#13001
- 1917400#13004
- 1917480#13012
- 1914569#13326
- 1919787#13378
- 2180-0282#24359
- COc1cccc(C=NNC(=O)COc2ccc(C)cc2)c1#152179
- Cc1ccccc1OCC(=O)NN=Cc1ccc(F)cc1#152180
- Cc1ccccc1C=NNC(=O)COc1ccc(Cl)cc1#152183
- COc1ccc(Br)c(C=NNC(=O)COc2cccc(Cl)c2)c1#152202
- Cc1ccc(O)c(C=NNC(=O)COc2ccc(Cl)cc2Br)c1#152204
- CSc1ccc(cc1)C=NNC(=O)COc1ccc(Cl)cc1Br#152225
- CSc1ccc(cc1)C=NNC(=O)COc1ccc(Cl)cc1Cl#152233
- CCc1ccc(OCC(=O)NN=Cc2cccc(OC)c2)cc1#152248
- Fc1ccc(OCC(=O)NN=Cc2ccccc2Br)cc1#152258
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.15 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.845
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Xenopus Actin Polymerization
Dataset #12 · 1916793