Molecule card · MolClass #26253
858745
858745: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 858745Antifungal Pump Inhibitors · compound_name858745Mitochondrial Fusion · compound_name
- MolClass ID
- 26253
- InChIKey
- FUOQLFGFTCUEFD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCSP1(NCCCN1)=S
- Standard InChI
- InChI=1S/C7H17N2PS2/c1-2-3-7-12-10(11)8-5-4-6-9-10/h2-7H2,1H3,(H2,8,9,11)
- Stored Murcko scaffold
- N1PNCCC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.033
- 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 · 858745
Mitochondrial Fusion
Dataset #19 · 858745