Molecule card · MolClass #8703
20589-63-3
20589-63-3: 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
- 8703
- InChIKey
- QZJXXFWGAGHMGG-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c3ccc2c5cccc4cccc(c1cccc3(c12))c45
- Standard InChI
- InChI=1S/C20H11NO2/c22-21(23)18-11-10-16-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-17(18)20(15)16/h1-11H
- Stored Murcko scaffold
- c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
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.
- 198-55-0#6883
- 92072-09-8#7721
- 92072-10-1#8621
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
- 297.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.304
- 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 · 20589-63-3