Molecule card · MolClass #43636
24783756
24783756: 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
- 24783756Mitochondrial Fusion · compound_name
- MolClass ID
- 43636
- InChIKey
- LITAOPJNFVLHCT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CN2CCN(CC2(CCO))Cc3ccc(C)s3
- Standard InChI
- InChI=1S/C20H28N2OS/c1-16-3-6-18(7-4-16)13-22-11-10-21(14-19(22)9-12-23)15-20-8-5-17(2)24-20/h3-8,19,23H,9-15H2,1-2H3
- Stored Murcko scaffold
- s1cccc1CN2CCN(Cc3ccccc3)CC2
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.
- 24800576#47481
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
- 54.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.162
- 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 · 24783756