Molecule card · MolClass #51838
14725377
14725377: 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
- 14725377Mitochondrial Fusion · compound_name
- MolClass ID
- 51838
- InChIKey
- XQWNZDOKEOWJGW-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(cc(c1)Cl)NCc2nnc(o2)SCc3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C16H12Cl3N3OS/c17-11-2-1-3-13(6-11)20-8-15-21-22-16(23-15)24-9-10-4-5-12(18)7-14(10)19/h1-7,20H,8-9H2
- Stored Murcko scaffold
- n1nc(oc1SCc2ccccc2)CNc3ccccc3
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.
- 14724256#51871
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
- 76.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.711 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.368
- 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 · 14725377