Molecule card · MolClass #51643
14733045
14733045: 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
- 14733045Mitochondrial Fusion · compound_name
- MolClass ID
- 51643
- InChIKey
- AQWBPGOGCRRTSW-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN(N(C)c1ncc(cc1Cl)C(F)(F)F)S(=O)(=O)c2ccc(cc2)OC
- Standard InChI
- InChI=1S/C17H17ClF3N3O3S/c1-4-9-24(28(25,26)14-7-5-13(27-3)6-8-14)23(2)16-15(18)10-12(11-22-16)17(19,20)21/h4-8,10-11H,1,9H2,2-3H3
- Stored Murcko scaffold
- n1ccccc1NNSc2ccccc2
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.
- 14730260#51755
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.85 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.56
- 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 · 14733045