Molecule card · MolClass #37762
24800116
24800116: 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
- 24800116Mitochondrial Fusion · compound_name
- MolClass ID
- 37762
- InChIKey
- ZCALLCIWRUSRJN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=CCN3CCN(Cc1cc(F)ccc1n2nc(C)cc2(C))CC3(CCO)
- Standard InChI
- InChI=1S/C23H33FN4O/c1-17(2)7-9-27-11-10-26(16-22(27)8-12-29)15-20-14-21(24)5-6-23(20)28-19(4)13-18(3)25-28/h5-7,13-14,22,29H,8-12,15-16H2,1-4H3
- Stored Murcko scaffold
- n1cccn1-c2ccccc2CN3CCNCC3
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.022
- 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 · 24800116