Molecule card · MolClass #16687
1934005
1934005: 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
- 16687
- InChIKey
- ROSQORRYEDKGNQ-UHFFFAOYSA-N
- Canonical SMILES
- CN(CN2C(=O)C(=O)c1cc(ccc12)[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H8N4O6/c1-11(14(19)20)5-12-8-3-2-6(13(17)18)4-7(8)9(15)10(12)16/h2-4H,5H2,1H3
- Stored Murcko scaffold
- [N]1[CH][CH]c2ccccc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.194 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.623
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1934005