Molecule card · MolClass #36072
847641
847641: 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
- 847641Mitochondrial Fusion · compound_name
- MolClass ID
- 36072
- InChIKey
- XRNYLYFHWOZHAA-UHFFFAOYSA-N
- Canonical SMILES
- CCC1CCC2(CC1)(NC(CO)(CO)CO2)
- Standard InChI
- InChI=1S/C12H23NO3/c1-2-10-3-5-12(6-4-10)13-11(7-14,8-15)9-16-12/h10,13-15H,2-9H2,1H3
- Stored Murcko scaffold
- O1CCNC12CCCCC2
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.
- 1694130#16492
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.073
- 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 · 847641