Molecule card · MolClass #5722
313-80-4
313-80-4: 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
- 5722
- InChIKey
- QHADMMAFBAZFTE-UHFFFAOYSA-N
- Canonical SMILES
- c1cc2ccc3ccnc4ccc(c1)c2c34
- Standard InChI
- InChI=1S/C15H9N/c1-2-10-4-5-12-8-9-16-13-7-6-11(3-1)14(10)15(12)13/h1-9H
- Stored Murcko scaffold
- n1ccc2ccc3cccc4ccc1c2c43
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.
- 105360-93-8#3615
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
- 203.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.983
- 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 · 313-80-4
Ames Categorization
Dataset #6 · 313-80-4