Molecule card · MolClass #47720
17513433
17513433: 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
- 17513433Mitochondrial Fusion · compound_name
- MolClass ID
- 47720
- InChIKey
- ZANGPHVWSAZLSA-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc3c(cc1(OC))OC(=O)C(c2ccc(o2)C(=O)OCC)=C3(OC(=O)CC)
- Standard InChI
- InChI=1S/C23H24O8/c1-5-8-13-11-14-18(12-17(13)27-4)30-23(26)20(21(14)31-19(24)6-2)15-9-10-16(29-15)22(25)28-7-3/h9-12H,5-8H2,1-4H3
- Stored Murcko scaffold
- o1cccc1C=2[CH]Oc3ccccc3C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.241
- 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 · 17513433