Molecule card · MolClass #3149
58336-35-9
58336-35-9: 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
- 3149
- InChIKey
- MZSOXGPKUOAXNY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=Cc2cc3CCCN4CCCc(c2(O1))c34
- Standard InChI
- InChI=1S/C15H15NO2/c17-13-6-5-11-9-10-3-1-7-16-8-2-4-12(14(10)16)15(11)18-13/h5-6,9H,1-4,7-8H2
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3c4c(c12)CCCN4CCC3
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.
- 41267-76-9#5363
- 55804-66-5#6374
- 1461781#17916
- 7973815#38590
- 14730728#39505
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.511
- 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 · 58336-35-9
Ames Categorization
Dataset #6 · 58336-35-9