Molecule card · MolClass #28027
4243677
4243677: 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
- 4243677Antifungal Pump Inhibitors · compound_name4243677Mitochondrial Fusion · compound_name
- MolClass ID
- 28027
- InChIKey
- WHJLHYHSIZEIBZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOP2(Oc1cc3OCOc3(cc1C(O2)(C(=O)OC)C(F)(F)F))=S
- Standard InChI
- InChI=1S/C13H12F3O7PS/c1-3-21-24(25)22-8-5-10-9(19-6-20-10)4-7(8)12(23-24,11(17)18-2)13(14,15)16/h4-5H,3,6H2,1-2H3
- Stored Murcko scaffold
- O1POCc2cc3OCOc3cc12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.862
- 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 · 4243677
Mitochondrial Fusion
Dataset #19 · 4243677