Molecule card · MolClass #23567
ZINC03002579
ZINC03002579: 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
- ZINC03002579Metabolite Likeness · compound_name
- MolClass ID
- 23567
- InChIKey
- GXNGWZJZELRHGQ-CXUHLZMHSA-N
- Canonical SMILES
- Cc1ccc(cc1Cl)N3NC(=C)C(=Cc2ccc(O)cc2)C3(=O)
- Standard InChI
- InChI=1S/C18H15ClN2O2/c1-11-3-6-14(10-17(11)19)21-18(23)16(12(2)20-21)9-13-4-7-15(22)8-5-13/h3-10,20,22H,2H2,1H3/b16-9+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]NN([CH]2)c3ccccc3
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.
- 1950334#16743
- 1923886#17116
- 2082-0084#24630
- 49645156#30266
- 24803505#30375
- 24803698#46822
- 24821779#48583
- 24786856#48590
- COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O#151294
- CC(C)c1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O#153491
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.778 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.537
- 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.
Metabolite Likeness
Dataset #15 · ZINC03002579