Molecule card · MolClass #24708
4339-0610
4339-0610: 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
- Imported compound names
- 4339-0610Compound aggregation · compound_name
- MolClass ID
- 24708
- InChIKey
- HCHUEVKILHBNMY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)C3=C(C)NC(=O)NC3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C19H18ClN3O3/c1-11-16(18(24)22-14-7-9-15(26-2)10-8-14)17(23-19(25)21-11)12-3-5-13(20)6-4-12/h3-10,17H,1-2H3,(H,22,24)(H2,21,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2=CN[CH]NC2c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.38
- 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.
Compound aggregation
Dataset #16 · 4339-0610