Molecule card · MolClass #24470
8008-5780
8008-5780: 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
- 8008-5780Compound aggregation · compound_name
- MolClass ID
- 24470
- InChIKey
- PWZZFWYVQUVFIU-CNHKJKLMSA-N
- Canonical SMILES
- O=C1NC(=O)c2cc(ccc12)N=Cc3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C15H8Cl2N2O2/c16-9-2-1-8(13(17)5-9)7-18-10-3-4-11-12(6-10)15(21)19-14(11)20/h1-7H,(H,19,20,21)/b18-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccc3c[nH]cc3c2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.143 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.59
- 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 · 8008-5780