Molecule card · MolClass #7963
71400-33-4
71400-33-4: 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
- 7963
- InChIKey
- AIEOWYUAULEJQF-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc2Oc3cc(ccc3(Oc2(c1)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H6N2O6/c15-13(16)7-1-3-9-11(5-7)20-10-4-2-8(14(17)18)6-12(10)19-9/h1-6H
- Stored Murcko scaffold
- O1c2ccccc2Oc3ccccc13
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.
- 112022-10-3#3348
- 1746-01-6#3605
- 3268-87-9#3863
- 33857-26-0#5292
- 262-12-4#6621
- 71400-34-5#8068
- 71712-70-4#8606
- 38178-41-5#8747
- 71721-78-3#8837
- 1918954#13279
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
- 104.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.478
- 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 · 71400-33-4