Molecule card · MolClass #42657
17411053
17411053: 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
- 17411053Mitochondrial Fusion · compound_name
- MolClass ID
- 42657
- InChIKey
- NDMMZTRXUUFWNP-UHFFFAOYSA-N
- Canonical SMILES
- N=C(COc1ccc(cc1Cl)Cl)NNS(=O)(=O)c2ccccc2
- Standard InChI
- InChI=1S/C14H13Cl2N3O3S/c15-10-6-7-13(12(16)8-10)22-9-14(17)18-19-23(20,21)11-4-2-1-3-5-11/h1-8,19H,9H2,(H2,17,18)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NNSc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.55
- 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 · 17411053