Molecule card · MolClass #42818
852676
852676: 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
- 852676Mitochondrial Fusion · compound_name
- MolClass ID
- 42818
- InChIKey
- RGRHAPBOCSQXCR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cc(CNC(=O)c2c(C)oc1CCCCc12)c(C)o3
- Standard InChI
- InChI=1S/C19H23NO5/c1-4-23-19(22)16-9-13(11(2)24-16)10-20-18(21)17-12(3)25-15-8-6-5-7-14(15)17/h9H,4-8,10H2,1-3H3,(H,20,21)
- Stored Murcko scaffold
- o1ccc(c1)CN[CH]c2coc3c2CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.298
- 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 · 852676