Molecule card · MolClass #52406
856504
856504: 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
- 856504Mitochondrial Fusion · compound_name
- MolClass ID
- 52406
- InChIKey
- WRHCXHSYKVXVMV-UHFFFAOYSA-N
- Canonical SMILES
- Oc3cc(O)c4C(=O)C(c1ccc2OCCOc2(c1))=C(Oc4(c3))C(F)(F)F
- Standard InChI
- InChI=1S/C18H11F3O6/c19-18(20,21)17-14(8-1-2-11-12(5-8)26-4-3-25-11)16(24)15-10(23)6-9(22)7-13(15)27-17/h1-2,5-7,22-23H,3-4H2
- Stored Murcko scaffold
- O1C=C([CH]c2ccccc12)c3ccc4OCCOc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.012
- 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.
Mitochondrial Fusion
Dataset #19 · 856504