Molecule card · MolClass #45256
24799661
24799661: 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
- 24799661Mitochondrial Fusion · compound_name
- MolClass ID
- 45256
- InChIKey
- LLFDUKIGWXTYIT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N3CCN(Cc1cccc(c1)c2ccc(C)o2)CC3(CCO)
- Standard InChI
- InChI=1S/C21H30N2O2/c1-16(2)23-11-10-22(15-20(23)9-12-24)14-18-5-4-6-19(13-18)21-8-7-17(3)25-21/h4-8,13,16,20,24H,9-12,14-15H2,1-3H3
- Stored Murcko scaffold
- o1cccc1-c2cccc(c2)CN3CCNCC3
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.
- 24783788#43383
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.861
- 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 · 24799661