Molecule card · MolClass #8288
88598-56-5
88598-56-5: 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
- 8288
- InChIKey
- GZPLNLYPOUPYOX-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c5ccc2ccc3cc1CCCCc1c4ccc5(c2c34)
- Standard InChI
- InChI=1S/C20H15NO2/c22-21(23)18-10-7-12-5-6-14-11-13-3-1-2-4-15(13)16-8-9-17(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.
- 134998-76-8#4423
- 118499-61-9#4771
- 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
- 43.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.5
- 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 · 88598-56-5