Molecule card · MolClass #23755
ZINC00478581
ZINC00478581: 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
- ZINC00478581Metabolite Likeness · compound_name
- MolClass ID
- 23755
- InChIKey
- DNYKNCNWAOGKHD-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NC=Nc3cc(c1ccc(cc1)[N+](=O)[O-])sc23
- Standard InChI
- InChI=1S/C12H7N3O3S/c16-12-11-9(13-6-14-12)5-10(19-11)7-1-3-8(4-2-7)15(17)18/h1-6H,(H,13,14,16)
- Stored Murcko scaffold
- N1=CN[CH]c2sc(cc12)-c3ccccc3
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.
- 1932575#16565
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.367
- 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.
Metabolite Likeness
Dataset #15 · ZINC00478581