Molecule card · MolClass #3616
963-89-3
963-89-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3616
- InChIKey
- HEFJMRLDXHSXEP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2nc3c4ccccc4(ccc3(c(C)c2(c1)))
- Standard InChI
- InChI=1S/C19H15N/c1-12-7-10-18-17(11-12)13(2)15-9-8-14-5-3-4-6-16(14)19(15)20-18/h3-11H,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2cc3ccc4ccccc4c13
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.
- 58430-01-6#3108
- 10567-95-0#3835
- 160543-04-4#3860
- 160543-06-6#4197
- 67028-20-0#4239
- 3333-66-2#4288
- 3340-94-1#5357
- 32740-01-5#5535
- 4251-89-2#5845
- 160543-02-2#5863
- 7230-71-9#6525
- 71711-58-5#6537
- 160543-00-0#6625
- 160543-10-2#6639
- 33942-93-7#6983
- 38915-49-0#7120
- 13911-90-5#7235
- 2381-40-0#7256
- 51787-42-9#7293
- 160543-08-8#7357
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.62
- 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 · 963-89-3
Ames Categorization
Dataset #6 · 963-89-3