Molecule card · MolClass #47120
4244736
4244736: 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
- 4244736Mitochondrial Fusion · compound_name
- MolClass ID
- 47120
- InChIKey
- HPIBBTRLLYUCAF-ODCIPOBUSA-N
- Canonical SMILES
- CN(C)C=Nc3ncnc2c3(cnn2(c1ccc(cn1)C(F)(F)F))
- Standard InChI
- InChI=1S/C14H12F3N7/c1-23(2)8-21-12-10-6-22-24(13(10)20-7-19-12)11-4-3-9(5-18-11)14(15,16)17/h3-8H,1-2H3/b21-8+
- Stored Murcko scaffold
- n1cnc2c(c1)cnn2-c3ncccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 72.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.018
- 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 · 4244736