Molecule card · MolClass #8267
86674-50-2
86674-50-2: 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
- 8267
- InChIKey
- OLIXQTVIIHUWKL-HZPDHXFCSA-N
- Canonical SMILES
- OC1C(O)c3ccc(c4ccc2cccc1c2c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H11NO4/c18-15-10-3-1-2-8-4-5-9-12(17(20)21)7-6-11(16(15)19)14(9)13(8)10/h1-7,15-16,18-19H/t15-,16-/m1/s1
- Stored Murcko scaffold
- c1cc2ccc3cccc4c3c2c(c1)CC4
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.
- 56183-12-1#3198
- 117929-14-3#7660
- 117929-12-1#8782
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
- 281.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.249
- 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 · 86674-50-2