Molecule card · MolClass #39704
4250063
4250063: 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
- 4250063Mitochondrial Fusion · compound_name
- MolClass ID
- 39704
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)C2C(C)Cc1[nH]c(c(C)c1C2(=O))C(=O)OC3CCCC3
- Standard InChI
- null
- Stored Murcko scaffold
- O([CH]c1cc2[CH]CCCc2[nH]1)C3CCCC3
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.
- 7968369#44326
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.351
- 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 · 4250063