Molecule card · MolClass #24394
3902-0473
3902-0473: 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
- 3902-0473Compound aggregation · compound_name
- MolClass ID
- 24394
- InChIKey
- GTXCXWSRXIINMK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2cccs2
- Standard InChI
- InChI=1S/C11H8N4O5S/c16-11(10-2-1-5-21-10)13-12-8-4-3-7(14(17)18)6-9(8)15(19)20/h1-6,12H,(H,13,16)
- Stored Murcko scaffold
- s1cccc1[CH]NNc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.073
- 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 · 3902-0473