Molecule card · MolClass #50028
22407884
22407884: 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
- 22407884Mitochondrial Fusion · compound_name
- MolClass ID
- 50028
- InChIKey
- OTXAFOILXFABSQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C2CCC(C)CC2(OC(=O)COC(=O)c1ccccc1(N))
- Standard InChI
- InChI=1S/C19H27NO4/c1-12(2)14-9-8-13(3)10-17(14)24-18(21)11-23-19(22)15-6-4-5-7-16(15)20/h4-7,12-14,17H,8-11,20H2,1-3H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]OC2CCCCC2
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.
- 17516681#31928
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 78.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.983
- 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 · 22407884