Molecule card · MolClass #7989
115664-49-8
115664-49-8: 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
- 7989
- InChIKey
- YXCUTAHELJGPFG-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2ccc3C6OC6(c5cccc4c1ccccc1c2c3c45)
- Standard InChI
- InChI=1S/C20H11NO3/c22-21(23)15-9-8-14-18-16-11(6-3-7-13(16)19-20(14)24-19)10-4-1-2-5-12(10)17(15)18/h1-9,19-20H
- Stored Murcko scaffold
- O1C2c3cccc4c5ccccc5c6cccc(c6c43)C12
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 55.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.104
- 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 · 115664-49-8