Molecule card · MolClass #4458
71382-49-5
71382-49-5: 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
- 4458
- InChIKey
- CGHZWNPIJUGWBQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)ccc3cc5c2ccccc2C6NC6(c5(cc34))
- Standard InChI
- InChI=1S/C22H15N/c1-2-6-15-13(5-1)9-10-14-11-19-16-7-3-4-8-17(16)21-22(23-21)20(19)12-18(14)15/h1-12,21-23H
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3cc4-c5ccccc5C6NC6c4cc32
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.69
- 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 · 71382-49-5
Ames Categorization
Dataset #6 · 71382-49-5