Molecule card · MolClass #40638
4248083
4248083: 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
- 4248083Mitochondrial Fusion · compound_name
- MolClass ID
- 40638
- InChIKey
- JVQOZQTVULNCBU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCN2c3nc(C)cc(C)c3(C(=O)N2(c1ccccc1))
- Standard InChI
- InChI=1S/C19H21N3O3/c1-4-25-16(23)10-11-21-18-17(13(2)12-14(3)20-18)19(24)22(21)15-8-6-5-7-9-15/h5-9,12H,4,10-11H2,1-3H3
- Stored Murcko scaffold
- n1cccc2[CH]N(Nc12)c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.953
- 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 · 4248083