Molecule card · MolClass #4534
1728-95-6
1728-95-6: 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
- 4534
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1)c3nc(c2ccccc2)c([nH]3)c4ccccc4
- Standard InChI
- null
- Stored Murcko scaffold
- n1c([nH]c(-c2ccccc2)c1-c3ccccc3)-c4ccccc4
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.
- 24777-14-8#2880
- 125701-97-5#3267
- 1728-96-7#6600
- 5496-41-3#6844
- 484-47-9#7029
- 121111-61-3#7128
- 121111-59-9#7146
- 1728-95-6#7506
- 24777-14-8#8476
- 484-47-9#8809
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.047
- 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 · 1728-95-6