Molecule card · MolClass #23568
ZINC00200565
ZINC00200565: 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
- ZINC00200565Metabolite Likeness · compound_name
- MolClass ID
- 23568
- InChIKey
- AIKHGYHJDVBUOD-UHFFFAOYSA-M
- Canonical SMILES
- CC(C)Cc1c(cc(C(=O)[O-])s1)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C9H11NO4S/c1-5(2)3-7-6(10(13)14)4-8(15-7)9(11)12/h4-5H,3H2,1-2H3,(H,11,12)/p-1
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 111.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.616
- 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 · ZINC00200565