Molecule card · MolClass #46541
22411756
22411756: 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
- 22411756Mitochondrial Fusion · compound_name
- MolClass ID
- 46541
- InChIKey
- LKUHYPFGODDNMC-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C=4C(=O)C(=O)C=4(NCC2CCC(CC2)C(=O)Nc3ccccn3)
- Standard InChI
- InChI=1S/C23H30N4O3/c1-15-9-12-27(13-10-15)20-19(21(28)22(20)29)25-14-16-5-7-17(8-6-16)23(30)26-18-4-2-3-11-24-18/h2-4,11,15-17,25H,5-10,12-14H2,1H3,(H,24,26,30)
- Stored Murcko scaffold
- n1ccccc1N[CH]C2CCC(CNC=3[CH][CH]C3N4CCCCC4)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.622
- 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 · 22411756