Molecule card · MolClass #27721
74373950
74373950: 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
- 74373950Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27721
- InChIKey
- VRMDUSWZUIOYDR-ZWNMCFTASA-N
- Canonical SMILES
- CCOC(=O)C=CC1CC2(CCO1)(SCCCS2)
- Standard InChI
- InChI=1S/C13H20O3S2/c1-2-15-12(14)5-4-11-10-13(6-7-16-11)17-8-3-9-18-13/h4-5,11H,2-3,6-10H2,1H3/b5-4+/t11-/m0/s1
- Stored Murcko scaffold
- O1CCC2(SCCCS2)CC1
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
- 86.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.938
- 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 · 74373950