Molecule card · MolClass #32342
49677405
49677405: 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
- 49677405Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32342
- InChIKey
- LAJKSVBKHCRZLP-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)N1CCN=C1SC(C)c2ccccc2
- Standard InChI
- InChI=1S/C13H18N2O2S2/c1-3-19(16,17)15-10-9-14-13(15)18-11(2)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)NCC1
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.859
- 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 · 49677405