Molecule card · MolClass #23493
ZINC00547088
ZINC00547088: 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
- ZINC00547088Metabolite Likeness · compound_name
- MolClass ID
- 23493
- InChIKey
- UKLJMKFVTBGOBH-QGZVFWFLSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N2C(OCC2(C)(C))c3ccccc3
- Standard InChI
- InChI=1S/C18H21NO3S/c1-14-9-11-16(12-10-14)23(20,21)19-17(22-13-18(19,2)3)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3/t17-/m1/s1
- Stored Murcko scaffold
- O1CCN(Sc2ccccc2)C1c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.974
- 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 · ZINC00547088