Molecule card · MolClass #45439
14721797
14721797: 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
- 14721797Mitochondrial Fusion · compound_name
- MolClass ID
- 45439
- InChIKey
- PJCAPVDXJAPAGP-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c2csnn2
- Standard InChI
- InChI=1S/C15H15FN4O2S/c1-2-7-20(15(22)13-10-23-19-18-13)9-14(21)17-8-11-3-5-12(16)6-4-11/h2-6,10H,1,7-9H2,(H,17,21)
- Stored Murcko scaffold
- n1nc([CH][N]C[CH]NCc2ccccc2)cs1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.94
- 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 · 14721797