Molecule card · MolClass #51416
14743850
14743850: 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
- 14743850Mitochondrial Fusion · compound_name
- MolClass ID
- 51416
- InChIKey
- CAAQFTZFEXECTI-UHFFFAOYSA-N
- Canonical SMILES
- CC=3CC2(C(C)=NN(c1cccc(c1)Cl)C2(=O))SCC=3(C)
- Standard InChI
- InChI=1S/C16H17ClN2OS/c1-10-8-16(21-9-11(10)2)12(3)18-19(15(16)20)14-6-4-5-13(17)7-14/h4-7H,8-9H2,1-3H3
- Stored Murcko scaffold
- N1=CC2(SCC=CC2)[CH]N1c3ccccc3
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.
- 24826426#28248
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.839 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.059
- 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 · 14743850