Molecule card · MolClass #45582
24789033
24789033: 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
- 24789033Mitochondrial Fusion · compound_name
- MolClass ID
- 45582
- InChIKey
- KEUJKDKAKDGXCP-LFIBNONCSA-N
- Canonical SMILES
- CCn3c(C)cc(C=C2NC(=O)N(c1ccccc1)C2(=O))c3(C)
- Standard InChI
- InChI=1S/C18H19N3O2/c1-4-20-12(2)10-14(13(20)3)11-16-17(22)21(18(23)19-16)15-8-6-5-7-9-15/h5-11H,4H2,1-3H3,(H,19,23)/b16-11+
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]NC(=Cc3cc[nH]c3)[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.
- 22411664#47078
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.129
- 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 · 24789033