Molecule card · MolClass #41955
17431863
17431863: 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
- 17431863Mitochondrial Fusion · compound_name
- MolClass ID
- 41955
- InChIKey
- FQEDTIVZEGDPDJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(Oc1ccc3c(c1)OC(=O)C=C3(c2ccccc2))c4ccccc4
- Standard InChI
- InChI=1S/C25H20O5/c1-2-28-25(27)24(18-11-7-4-8-12-18)29-19-13-14-20-21(17-9-5-3-6-10-17)16-23(26)30-22(20)15-19/h3-16,24H,2H2,1H3
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc2)c3ccc(OCc4ccccc4)cc13
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.
- 17433798#47711
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.248
- 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 · 17431863