Molecule card · MolClass #34806
22414424
22414424: 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
- 22414424Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34806
- InChIKey
- VFHZKZMFBISMLQ-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)NC(NC(=O)C3CC3)=S
- Standard InChI
- InChI=1S/C16H22N4O3S2/c1-19-8-10-20(11-9-19)25(22,23)14-6-4-13(5-7-14)17-16(24)18-15(21)12-2-3-12/h4-7,12H,2-3,8-11H2,1H3,(H2,17,18,21,24)
- Stored Murcko scaffold
- S(c1ccc(cc1)N[CH]N[CH]C2CC2)N3CCNCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.665
- 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 · 22414424