Molecule card · MolClass #27069
87342014
87342014: 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
- 87342014Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27069
- InChIKey
- WQWDGKYMTAWJTC-UHFFFAOYSA-N
- Canonical SMILES
- C#CCN1C=C(C(C)NS1(=O)(=O))C(=O)OCC
- Standard InChI
- InChI=1S/C10H14N2O4S/c1-4-6-12-7-9(10(13)16-5-2)8(3)11-17(12,14)15/h1,7-8,11H,5-6H2,2-3H3
- Stored Murcko scaffold
- S1NC=CCN1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.142
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 87342014