Molecule card · MolClass #23732
ZINC01130769
ZINC01130769: 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
- ZINC01130769Metabolite Likeness · compound_name
- MolClass ID
- 23732
- InChIKey
- OBTCNMCGZYFGOL-GOSISDBHSA-N
- Canonical SMILES
- CCC(c1ccc(c2ncccc12)[N+](=O)[O-])S(=O)(=O)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C19H18N2O4S/c1-3-18(26(24,25)14-8-6-13(2)7-9-14)15-10-11-17(21(22)23)19-16(15)5-4-12-20-19/h4-12,18H,3H2,1-2H3/t18-/m1/s1
- Stored Murcko scaffold
- n1cccc2c1cccc2CSc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.071
- 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 · ZINC01130769