Molecule card · MolClass #52083
4258796
4258796: 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
- 4258796Mitochondrial Fusion · compound_name
- MolClass ID
- 52083
- InChIKey
- BCHOHGLRRIGGAL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C23(CN1CCN(CC(C1)C2(O))C3)
- Standard InChI
- InChI=1S/C12H22N2O/c1-9(2)12-7-13-3-4-14(8-12)6-10(5-13)11(12)15/h9-11,15H,3-8H2,1-2H3
- Stored Murcko scaffold
- N12CCN3CC(C1)CC(C2)C3
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.
- 24788533#31522
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.55
- 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 · 4258796