Molecule card · MolClass #7112
71382-50-8
71382-50-8: 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
- 7112
- InChIKey
- QJOLOLXLQSVYKH-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)cc3C6NC6(c5cccc4ccc2c3c45)
- Standard InChI
- InChI=1S/C20H13N/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-21H
- Stored Murcko scaffold
- c1ccc2c(c1)cc3c4c2ccc5cccc(c54)C6NC36
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
- 267.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.016
- 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 · 71382-50-8
Ames Categorization
Dataset #6 · 71382-50-8