Molecule card · MolClass #5308
79642-33-4
79642-33-4: 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
- MolClass ID
- 5308
- InChIKey
- Not recorded
- Canonical SMILES
- CCOC(=O)Nc1cccc2c3cnccc3([nH]c12)
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc2[nH]c3ccccc3c2c1
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.
- 79642-25-4#4857
- 62450-06-0#6692
- 79642-27-6#7182
- 62450-07-1#7599
- 62450-06-0#8786
- 1678323#16447
- 47195539#29129
- 858898#39147
- 14742081#39491
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.127
- 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.
Toxicity Benchmark
Dataset #5 · 79642-33-4