Molecule card · MolClass #44603
24800617
24800617: 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
- 24800617Mitochondrial Fusion · compound_name
- MolClass ID
- 44603
- InChIKey
- LXMWFMMUXZVOIA-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCn1cccn1)C(=O)CCc3nnc(CCCc2ccccc2)o3
- Standard InChI
- InChI=1S/C21H27N5O2/c1-2-25(16-17-26-15-7-14-22-26)21(27)13-12-20-24-23-19(28-20)11-6-10-18-8-4-3-5-9-18/h3-5,7-9,14-15H,2,6,10-13,16-17H2,1H3
- Stored Murcko scaffold
- n1nc(oc1CC[CH][N]CCn2nccc2)CCCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.79
- 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 · 24800617