Molecule card · MolClass #23785
ZINC28577300
ZINC28577300: 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
- ZINC28577300Metabolite Likeness · compound_name
- MolClass ID
- 23785
- InChIKey
- OKUAVVRQALCIRD-CYBMUJFWSA-O
- Canonical SMILES
- CCC(C)n2[n+]ccc2(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)
- Standard InChI
- InChI=1S/C17H25N3O2S/c1-6-13(2)20-16(11-12-18-20)19-23(21,22)15-9-7-14(8-10-15)17(3,4)5/h7-13,19H,6H2,1-5H3/p+1/t13-/m1/s1
- Stored Murcko scaffold
- S(Nc1cc[nH+][nH]1)c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.627
- 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 · ZINC28577300