Molecule card · MolClass #34165
24782651
24782651: 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
- 24782651Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34165
- InChIKey
- SQBPGBOFDAVHDL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cncs1)N3CCCC(CNS(=O)(=O)c2cccs2)C3
- Standard InChI
- InChI=1S/C14H17N3O3S3/c18-14(12-8-15-10-22-12)17-5-1-3-11(9-17)7-16-23(19,20)13-4-2-6-21-13/h2,4,6,8,10-11,16H,1,3,5,7,9H2
- Stored Murcko scaffold
- n1csc(c1)[CH]N2CCCC(CNSc3sccc3)C2
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
- 144.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.235
- 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 · 24782651