Molecule card · MolClass #49724
24784573
24784573: 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
- 24784573Mitochondrial Fusion · compound_name
- MolClass ID
- 49724
- InChIKey
- ZKLDYDCSNHFFOV-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(N(Cc1cccs1)C2CCCC2)=S)
- Standard InChI
- InChI=1S/C18H22N2OS2/c1-21-17-11-5-4-10-16(17)19-18(22)20(14-7-2-3-8-14)13-15-9-6-12-23-15/h4-6,9-12,14H,2-3,7-8,13H2,1H3,(H,19,22)
- Stored Murcko scaffold
- s1cccc1CN([CH]Nc2ccccc2)C3CCCC3
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
- 2
- 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
- 84.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.2
- 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 · 24784573