Molecule card · MolClass #49045
24829174
24829174: 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
- 24829174Mitochondrial Fusion · compound_name
- MolClass ID
- 49045
- InChIKey
- VLKKJRYAGFBBEU-UHFFFAOYSA-O
- Canonical SMILES
- C=CC[n+]2c(csc2(Nc1ccc(cc1)NC(C)=O))c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C20H17Cl2N3OS/c1-3-10-25-19(17-9-4-14(21)11-18(17)22)12-27-20(25)24-16-7-5-15(6-8-16)23-13(2)26/h3-9,11-12H,1,10H2,2H3,(H,23,26)/p+1
- Stored Murcko scaffold
- s1cc([nH+]c1Nc2ccccc2)-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.795
- 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 · 24829174