Molecule card · MolClass #26829
26663757
26663757: 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
- 26663757Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26829
- InChIKey
- FAFFKIDFHMLNIM-XYOKQWHBSA-N
- Canonical SMILES
- CCN2C(=O)C(=CNC1CCCC(C)C1(C))SC2=S
- Standard InChI
- InChI=1S/C14H22N2OS2/c1-4-16-13(17)12(19-14(16)18)8-15-11-7-5-6-9(2)10(11)3/h8-11,15H,4-7H2,1-3H3/b12-8+
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=CNC2CCCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.47 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 · 26663757