Molecule card · MolClass #25041
3254-3219
3254-3219: 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
- 3254-3219Compound aggregation · compound_name
- MolClass ID
- 25041
- InChIKey
- LAWJCRBAEJWNMT-VGOFMYFVSA-N
- Canonical SMILES
- O=C(NN=Cc1cc(ccc1Cl)[N+](=O)[O-])c2cccs2
- Standard InChI
- InChI=1S/C12H8ClN3O3S/c13-10-4-3-9(16(18)19)6-8(10)7-14-15-12(17)11-2-1-5-20-11/h1-7H,(H,15,17)/b14-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2sccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.73 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.57
- 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 · 3254-3219