Molecule card · MolClass #38930
858052
858052: 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
- 858052Mitochondrial Fusion · compound_name
- MolClass ID
- 38930
- InChIKey
- NFHQOYCFXUNWHS-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c4nc1ccc(F)cc1c4(ncn3(CCCn2ccnc2))
- Standard InChI
- InChI=1S/C16H14FN5O/c17-11-2-3-13-12(8-11)14-15(20-13)16(23)22(10-19-14)6-1-5-21-7-4-18-9-21/h2-4,7-10,23H,1,5-6H2
- Stored Murcko scaffold
- n1ccn(c1)CCCn2cnc3-c(nc4ccccc43)c2
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.
- 865735#38172
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 68.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.688
- 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 · 858052