Molecule card · MolClass #24832
C390-0161
C390-0161: 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
- C390-0161Compound aggregation · compound_name
- MolClass ID
- 24832
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1ccc(cc1)C3c4c(n[nH]c4(C(=O)N3(c2ccc(cc2)C(=O)O)))c5ccccc5
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]c2[CH]N(c3ccccc3)C(c4ccccc4)c2c1-c5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.475
- 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 · C390-0161