Molecule card · MolClass #34833
22413400
22413400: 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
- 22413400Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34833
- InChIKey
- WYBUBXXZCAWGIJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCC(=O)C1=C2SCCCS2
- Standard InChI
- InChI=1S/C10H12O2S2/c11-7-3-1-4-8(12)9(7)10-13-5-2-6-14-10/h1-6H2
- Stored Murcko scaffold
- S1C(SCCC1)=C2[CH]CCC[CH]2
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.
- 22404007#43688
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.291
- 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 · 22413400