Molecule card · MolClass #51076
17409761
17409761: 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
- 17409761Mitochondrial Fusion · compound_name
- MolClass ID
- 51076
- InChIKey
- KXQAMZHBIPOVCW-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccccc1)c3cnc(nc3(c2ccc(cc2Cl)Cl))c4cccnc4
- Standard InChI
- InChI=1S/C21H13Cl2N3O2S/c22-15-8-9-17(18(23)11-15)20-19(29(27,28)16-6-2-1-3-7-16)13-25-21(26-20)14-5-4-10-24-12-14/h1-13H
- Stored Murcko scaffold
- n1cccc(c1)-c2ncc(Sc3ccccc3)c(n2)-c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.753
- 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 · 17409761