Molecule card · MolClass #31766
24820736
24820736: 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
- 24820736Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31766
- InChIKey
- KWVBKMSCALADDC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CN1CCS(=O)(=O)CC1
- Standard InChI
- InChI=1S/C8H15NO4S/c1-2-13-8(10)7-9-3-5-14(11,12)6-4-9/h2-7H2,1H3
- Stored Murcko scaffold
- S1CCNCC1
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.
- 26541-51-5#6394
- 14729017#30977
- 24820208#40607
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.271
- 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 · 24820736