Molecule card · MolClass #42154
24812788
24812788: 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
- 24812788Mitochondrial Fusion · compound_name
- MolClass ID
- 42154
- InChIKey
- WLNVBEPDJTXPOD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccc3c(c1)ncn3(C2CCCC2)
- Standard InChI
- InChI=1S/C13H14N2O2/c16-13(17)9-5-6-12-11(7-9)14-8-15(12)10-3-1-2-4-10/h5-8,10H,1-4H2,(H,16,17)
- Stored Murcko scaffold
- n1cn(c2ccccc12)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.
- 1989204#16092
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.495
- 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 · 24812788