Molecule card · MolClass #45762
4264996
4264996: 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
- 4264996Mitochondrial Fusion · compound_name
- MolClass ID
- 45762
- InChIKey
- LXSKUGUSHPZFBG-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(C(=O)NC1CCCCC1)C(O2)c3ccccc3
- Standard InChI
- InChI=1S/C17H21NO3/c19-15-11-14(16(21-15)12-7-3-1-4-8-12)17(20)18-13-9-5-2-6-10-13/h1,3-4,7-8,13-14,16H,2,5-6,9-11H2,(H,18,20)
- Stored Murcko scaffold
- O1[CH]CC([CH]NC2CCCCC2)C1c3ccccc3
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.
- 14731939#29346
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.702
- 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 · 4264996