Molecule card · MolClass #45224
4264598
4264598: 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
- 4264598Mitochondrial Fusion · compound_name
- MolClass ID
- 45224
- InChIKey
- PPZYWGRLAWHOLR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1NC2CCCCC2(NC1(=O)))Nc3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C17H20F3N3O2/c18-17(19,20)10-4-3-5-11(8-10)21-15(24)9-14-16(25)23-13-7-2-1-6-12(13)22-14/h3-5,8,12-14,22H,1-2,6-7,9H2,(H,21,24)(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC2[CH]NC3CCCCC3N2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.864
- 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 · 4264598