Molecule card · MolClass #24975
C289-0418
C289-0418: 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
- C289-0418Compound aggregation · compound_name
- MolClass ID
- 24975
- InChIKey
- Not recorded
- Canonical SMILES
- CCN(C(=O)Cc1c2cc(ccc2([nH]c1(C(=O)O)))Cl)c3ccccc3
- Standard InChI
- null
- Stored Murcko scaffold
- [N]([CH]Cc1c[nH]c2ccccc21)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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.804 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.728
- 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 · C289-0418