Molecule card · MolClass #5969
581-47-5
581-47-5: 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
- 5969
- InChIKey
- RMHQDKYZXJVCME-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c2ccncc2
- Standard InChI
- InChI=1S/C10H8N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h1-8H
- Stored Murcko scaffold
- n1ccc(cc1)-c2ncccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 156.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.547
- 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 · 581-47-5
Ames Categorization
Dataset #6 · 581-47-5