Molecule card · MolClass #7683
114454-59-0
114454-59-0: 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
- 7683
- InChIKey
- PFQODMFXFIFECF-WOJBJXKFSA-N
- Canonical SMILES
- OC1C(O)c3ccc(c4c5ccccc5(c2cccc1c2c34))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H13NO4/c22-19-13-7-3-6-11-10-4-1-2-5-12(10)17-15(21(24)25)9-8-14(20(19)23)18(17)16(11)13/h1-9,19-20,22-23H/t19-,20-/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)c3cccc4c3c5c2cccc5CC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.515
- 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 · 114454-59-0