Molecule card · MolClass #28473
14726568
14726568: 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
- 14726568Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28473
- InChIKey
- GJZSNXLJROOMEP-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(C=C(c1ccccc12)SCCN3CCCC3)
- Standard InChI
- InChI=1S/C14H17NO2S2/c16-19(17)11-13(12-5-1-2-6-14(12)19)18-10-9-15-7-3-4-8-15/h1-2,5-6,11H,3-4,7-10H2
- Stored Murcko scaffold
- s1cc(SCCN2CCCC2)c3ccccc13
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
- 3
- 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
- 71.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.567
- 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 · 14726568