Molecule card · MolClass #40698
4248830
4248830: 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
- 4248830Mitochondrial Fusion · compound_name
- MolClass ID
- 40698
- InChIKey
- VHIKNYNWTQLQAU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C=Nc2c(nnn2(c1ccc(F)cc1))C3(=O))N4CCCC4
- Standard InChI
- InChI=1S/C16H15FN6O2/c17-11-3-5-12(6-4-11)23-15-14(19-20-23)16(25)22(10-18-15)9-13(24)21-7-1-2-8-21/h3-6,10H,1-2,7-9H2
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c3N=CN([CH]c13)C[CH]N4CCCC4
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.
- 4246209#40658
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.851
- 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 · 4248830