Molecule card · MolClass #8330
5522-43-0
5522-43-0: 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
- 8330
- InChIKey
- ALRLPDGCPYIVHP-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c4ccc1ccc2cccc3ccc4(c1c23)
- Standard InChI
- InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
- Stored Murcko scaffold
- c1cc2ccc3cccc4ccc(c1)c2c34
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.
- 24471-48-5#2522
- 1086-00-6#2649
- 1785-51-9#2911
- 95331-48-9#3024
- 17075-03-5#3141
- 3029-19-4#3308
- 6217-22-7#3345
- 91598-91-3#3857
- 24463-15-8#4387
- NOCAS_M190#4407
- 180913-77-3#4479
- 34244-14-9#4764
- 105708-79-0#5061
- 26651-23-0#5288
- 86674-51-3#5783
- 2381-21-7#5834
- NOCAS_M273#5976
- 1606-67-3#6455
- 22755-15-3#6582
- 1732-23-6#6798
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
- 247.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.038
- 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 · 5522-43-0