Molecule card · MolClass #4423
134998-76-8
134998-76-8: 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
- 4423
- InChIKey
- BQARVUKCXRAJKO-UHFFFAOYSA-N
- Canonical SMILES
- O=Nc1ccc2ccc4c5CCCCc5(cc3ccc1c2c34)
- Standard InChI
- InChI=1S/C20H15NO/c22-21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h5-11H,1-4H2
- Stored Murcko scaffold
- c1cc2ccc3cc4c(c5ccc(c1)c2c35)CCCC4
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.
- 118499-61-9#4771
- 88598-56-5#8288
- 88598-57-6#8384
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.148
- 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 · 134998-76-8
Ames Categorization
Dataset #6 · 134998-76-8