Molecule card · MolClass #37364
4244587
4244587: 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
- 4244587Mitochondrial Fusion · compound_name
- MolClass ID
- 37364
- InChIKey
- PVMKFXMDGGVESK-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C=1CN(CNC=1N(C)C2(=O))Cc3ccc(F)cc3
- Standard InChI
- InChI=1S/C15H17FN4O2/c1-18-13-12(14(21)19(2)15(18)22)8-20(9-17-13)7-10-3-5-11(16)6-4-10/h3-6,17H,7-9H2,1-2H3
- Stored Murcko scaffold
- n1cnc2NCN(Cc3ccccc3)Cc2c1
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.
- 14722034#37851
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.051
- 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 · 4244587