Molecule card · MolClass #49262
24828806
24828806: 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
- 24828806Mitochondrial Fusion · compound_name
- MolClass ID
- 49262
- InChIKey
- YVNOWAPCUVCGEL-UHFFFAOYSA-O
- Canonical SMILES
- c1ccc(cc1)Nc3[n+](Cc2ccco2)c(cs3)c4ccc(cc4Cl)Cl
- Standard InChI
- InChI=1S/C20H14Cl2N2OS/c21-14-8-9-17(18(22)11-14)19-13-26-20(23-15-5-2-1-3-6-15)24(19)12-16-7-4-10-25-16/h1-11,13H,12H2/p+1
- Stored Murcko scaffold
- o1cccc1C[n+]2c(scc2-c3ccccc3)Nc4ccccc4
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.
- 24835964#29176
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.333
- 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 · 24828806