Molecule card · MolClass #8782
117929-12-1
117929-12-1: 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
- 8782
- InChIKey
- GJWKESBGGYFNFA-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc2ccc3cc(cc4CCc(c1)c2c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H10N2O4/c19-17(20)13-5-9-1-2-10-6-14(18(21)22)8-12-4-3-11(7-13)15(9)16(10)12/h1-2,5-8H,3-4H2
- 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
- 86674-50-2#8267
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.662
- 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 · 117929-12-1