Molecule card · MolClass #52222
4240557
4240557: 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
- 4240557Mitochondrial Fusion · compound_name
- MolClass ID
- 52222
- InChIKey
- UXNSRPYCGXGIHH-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCCNC(=O)CCc1nc(no1)c2ccc(C)cc2)c3cccc(C)c3
- Standard InChI
- InChI=1S/C24H30N4O2/c1-4-28(21-8-5-7-19(3)17-21)16-6-15-25-22(29)13-14-23-26-24(27-30-23)20-11-9-18(2)10-12-20/h5,7-12,17H,4,6,13-16H2,1-3H3,(H,25,29)
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CC[CH]NCCCNc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.223
- 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 · 4240557