Molecule card · MolClass #6231
NOCAS_M56
NOCAS_M56: 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
- 6231
- InChIKey
- JMHJDDCGYRIRMY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)ccc4C5NC5(c2ccccc2c34)
- Standard InChI
- InChI=1S/C18H13N/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-18(15)19-17/h1-10,17-19H
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c2-c4ccccc4C5NC35
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
- 243.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.424
- 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 · NOCAS_M56
Ames Categorization
Dataset #6 · 71382-54-2