Molecule card · MolClass #52165
4246894
4246894: 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
- 4246894Mitochondrial Fusion · compound_name
- MolClass ID
- 52165
- InChIKey
- UVSRNJPOKWRXBT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C4C3(O)(CC(Oc2c(OC)c1occc1c(OC)c23)(C(F)F)S4)
- Standard InChI
- InChI=1S/C18H18F2O7S/c1-4-25-15(21)14-17(22)7-18(28-14,16(19)20)27-12-9(17)10(23-2)8-5-6-26-11(8)13(12)24-3/h5-6,14,16,22H,4,7H2,1-3H3
- Stored Murcko scaffold
- o1ccc2cc3c(OC4SCC3C4)cc12
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.237
- 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 · 4246894