Molecule card · MolClass #39108
4246496
4246496: 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
- 4246496Mitochondrial Fusion · compound_name
- MolClass ID
- 39108
- InChIKey
- BOPKXSOLEFLUEU-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC4(CC1)(OC(=O)C(C)=C4(C(=O)N2CCC3(CC2)(OCCO3)))
- Standard InChI
- InChI=1S/C19H27NO5/c1-13-3-5-18(6-4-13)15(14(2)17(22)25-18)16(21)20-9-7-19(8-10-20)23-11-12-24-19/h13H,3-12H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C=C([CH]N2CCC3(OCCO3)CC2)C14CCCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.834
- 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 · 4246496