Molecule card · MolClass #50932
17413913
17413913: 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
- 17413913Mitochondrial Fusion · compound_name
- MolClass ID
- 50932
- InChIKey
- VHHYLAUSECTKQH-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCOC2(OC(=O)c1ccccc12)(c3ccccc3)
- Standard InChI
- InChI=1S/C20H22O3/c1-2-3-4-10-15-22-20(16-11-6-5-7-12-16)18-14-9-8-13-17(18)19(21)23-20/h5-9,11-14H,2-4,10,15H2,1H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1c3ccccc3
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.
- 17413912#30362
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
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.747
- 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 · 17413913