Molecule card · MolClass #51723
14730016
14730016: 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
- 14730016Mitochondrial Fusion · compound_name
- MolClass ID
- 51723
- InChIKey
- AYSBPUMCRPNTPR-SOFGYWHQSA-N
- Canonical SMILES
- CC(C)SC2=NC(C=Cc1ccc(cc1Cl)Cl)=CC(C)(C)N2
- Standard InChI
- InChI=1S/C17H20Cl2N2S/c1-11(2)22-16-20-14(10-17(3,4)21-16)8-6-12-5-7-13(18)9-15(12)19/h5-11H,1-4H3,(H,20,21)/b8-6+
- Stored Murcko scaffold
- N1=CNCC=C1C=Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.568
- 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 · 14730016