Molecule card · MolClass #24942
8005-2557
8005-2557: 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
- 8005-2557Compound aggregation · compound_name
- MolClass ID
- 24942
- InChIKey
- BWMNHEARKPLNNZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(COC(=O)c1ccccc1)NC2=NS(=O)(=O)c3ccccc23
- Standard InChI
- InChI=1S/C18H18N2O4S/c1-18(2,12-24-17(21)13-8-4-3-5-9-13)19-16-14-10-6-7-11-15(14)25(22,23)20-16/h3-11H,12H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- n1sc2ccccc2c1NCCO[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.713
- 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.
Compound aggregation
Dataset #16 · 8005-2557