Molecule card · MolClass #37868
22413940
22413940: 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
- 22413940Mitochondrial Fusion · compound_name
- MolClass ID
- 37868
- InChIKey
- MQJBJLZQNUUQDB-HGAGMUQNSA-N
- Canonical SMILES
- ON=CC(=NN=CN1CCCCC1)c2ccc(F)cc2
- Standard InChI
- InChI=1S/C14H17FN4O/c15-13-6-4-12(5-7-13)14(10-17-20)18-16-11-19-8-2-1-3-9-19/h4-7,10-11,20H,1-3,8-9H2/b16-11+,17-10+,18-14+
- Stored Murcko scaffold
- N(N=CN1CCCCC1)=Cc2ccccc2
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.
- 22413934#28491
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 60.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.319
- 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 · 22413940