Molecule card · MolClass #42713
24798721
24798721: 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
- 24798721Mitochondrial Fusion · compound_name
- MolClass ID
- 42713
- InChIKey
- LEDJXOPCUVSQRL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N1CCN(CC1(CCO))Cc3cnc(N2CCCC2)s3
- Standard InChI
- InChI=1S/C17H30N4OS/c1-14(2)21-9-8-19(12-15(21)5-10-22)13-16-11-18-17(23-16)20-6-3-4-7-20/h11,14-15,22H,3-10,12-13H2,1-2H3
- Stored Murcko scaffold
- n1cc(sc1N2CCCC2)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.017
- 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 · 24798721