Molecule card · MolClass #8430
5329-87-3
5329-87-3: 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
- 8430
- InChIKey
- IMIZVPSPWHGFCM-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c3ccc2c(CCc1ccccc12)c3
- Standard InChI
- InChI=1S/C14H11NO2/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-4,7-9H,5-6H2
- Stored Murcko scaffold
- c1ccc2c(c1)-c3ccccc3CC2
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.
- 69533-68-2#8766
- 46501224#27557
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
- 43.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.178
- 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.
Ames Categorization
Dataset #6 · 5329-87-3