Molecule card · MolClass #6442
106589-49-5
106589-49-5: 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
- 6442
- InChIKey
- FEKYREOUKCKIGZ-UHFFFAOYSA-N
- Canonical SMILES
- C1C=Cc4c(C1)ccc3nc5ccc2ccccc2c5(cc34)
- Standard InChI
- InChI=1S/C21H15N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1,3-5,7-13H,2,6H2
- Stored Murcko scaffold
- n1c2ccc3ccccc3c2cc4c1ccc5c4C=CCC5
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.
- 117066-30-5#6564
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
- 281.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.094
- 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 · 106589-49-5
Ames Categorization
Dataset #6 · 106589-49-5