Molecule card · MolClass #39208
22414549
22414549: 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
- 22414549Mitochondrial Fusion · compound_name
- MolClass ID
- 39208
- InChIKey
- VMZCIMCIGRPJHS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(O)c(c1)NN=C2C(=O)CC(C)(C)CC2(=O)
- Standard InChI
- InChI=1S/C15H18N2O3/c1-9-4-5-11(18)10(6-9)16-17-14-12(19)7-15(2,3)8-13(14)20/h4-6,16,18H,7-8H2,1-3H3
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2[CH]CCC[CH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.455
- 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 · 22414549