Molecule card · MolClass #29015
87342039
87342039: 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
- 87342039Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29015
- InChIKey
- LMCURLAXLJSFPH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=CNS(=O)(=O)NC2(CCc1ccccc1)
- Standard InChI
- InChI=1S/C14H18N2O4S/c1-2-20-14(17)12-10-15-21(18,19)16-13(12)9-8-11-6-4-3-5-7-11/h3-7,10,13,15-16H,2,8-9H2,1H3
- Stored Murcko scaffold
- S1NC=CC(N1)CCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.423
- 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 · 87342039