Molecule card · MolClass #3442
569-61-9
569-61-9: 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
- 3442
- InChIKey
- AFAIELJLZYUNPW-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3
- Standard InChI
- InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2
- Stored Murcko scaffold
- c1ccc(cc1)C(=C2C=C[CH]C=C2)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.
- 133502-50-8#7132
- 62902-12-9#7204
- 633-03-4#9042
- 2724411#10341
- 1028#11880
- 49670292#27430
- 49647152#29647
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.34
- 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 · 569-61-9
Ames Categorization
Dataset #6 · 569-61-9