Molecule card · MolClass #24439
8002-5376
8002-5376: 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
- Imported compound names
- 8002-5376Compound aggregation · compound_name
- MolClass ID
- 24439
- InChIKey
- KGCYXXXRJPTESQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc1ccccc1)c2ccc(cc2)OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H14N2O8/c24-20(30-13-14-4-2-1-3-5-14)15-6-8-19(9-7-15)31-21(25)16-10-17(22(26)27)12-18(11-16)23(28)29/h1-12H,13H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)c2ccc([CH]OCc3ccccc3)cc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.954
- 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.
Compound aggregation
Dataset #16 · 8002-5376