Molecule card · MolClass #49810
24781837
24781837: 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
- 24781837Mitochondrial Fusion · compound_name
- MolClass ID
- 49810
- InChIKey
- LSJAFGPDIQTRTL-QUDUTFMFSA-N
- Canonical SMILES
- CC(C)(C)C3CC(=Cc1ccccn1)C(=O)C(=Cc2ccccn2)C3
- Standard InChI
- InChI=1S/C22H24N2O/c1-22(2,3)18-12-16(14-19-8-4-6-10-23-19)21(25)17(13-18)15-20-9-5-7-11-24-20/h4-11,14-15,18H,12-13H2,1-3H3/b16-14-,17-15+
- Stored Murcko scaffold
- n1ccccc1C=C2[CH]C(=Cc3ncccc3)CCC2
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.
- 24830300#49019
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.366
- 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 · 24781837