Molecule card · MolClass #8259
102791-34-4
102791-34-4: 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
- 8259
- InChIKey
- BEIFWDGYGXCRLC-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Oc4c(ccc3ccc2cccc1c2c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H7NO4/c17-15-10-3-1-2-8-4-5-9-6-7-11(16(18)19)14(20-15)13(9)12(8)10/h1-7H
- Stored Murcko scaffold
- O1[CH]c2cccc3ccc4cccc1c4c23
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.
- 23702-49-0#7296
- 102791-33-3#8148
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
- 69.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.926
- 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 · 102791-34-4