Molecule card · MolClass #38395
3714937
3714937: 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
- 3714937Mitochondrial Fusion · compound_name
- MolClass ID
- 38395
- InChIKey
- JUUYYDOKALZXFG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N1CC(=O)C(=C1(N))c2ccccc2
- Standard InChI
- InChI=1S/C13H16N2O/c1-9(2)15-8-11(16)12(13(15)14)10-6-4-3-5-7-10/h3-7,9H,8,14H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=CNC[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
- 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
- 46.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.75
- 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 · 3714937