Molecule card · MolClass #24682
3632-0192
3632-0192: 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
- 3632-0192Compound aggregation · compound_name
- MolClass ID
- 24682
- InChIKey
- ZEDHVUFLDXHUPR-QGOAFFKASA-N
- Canonical SMILES
- O=C(Nc1ccccc1)C(=Cc2ccco2)NC(=O)c3ccccc3Cl
- Standard InChI
- InChI=1S/C20H15ClN2O3/c21-17-11-5-4-10-16(17)19(24)23-18(13-15-9-6-12-26-15)20(25)22-14-7-2-1-3-8-14/h1-13H,(H,22,25)(H,23,24)/b18-13+
- Stored Murcko scaffold
- o1cccc1C=C([CH]Nc2ccccc2)N[CH]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.
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.798 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.883
- 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 · 3632-0192