Molecule card · MolClass #3324
134959-55-0
134959-55-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3324
- InChIKey
- ZKCLHWMJUNNHHE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc1ccccc1)c3cccc2cccnc23
- Standard InChI
- InChI=1S/C17H13NO2/c19-17(20-12-13-6-2-1-3-7-13)15-10-4-8-14-9-5-11-18-16(14)15/h1-11H,12H2
- Stored Murcko scaffold
- n1cccc2cccc([CH]OCc3ccccc3)c12
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.
- 134959-57-2#5660
- 134959-56-1#5686
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.771
- 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 · 134959-55-0