Molecule card · MolClass #43491
17385844
17385844: 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
- 17385844Mitochondrial Fusion · compound_name
- MolClass ID
- 43491
- InChIKey
- IJZJQLKOTXYARZ-UHFFFAOYSA-N
- Canonical SMILES
- N#CC3=C4Nc1ccccc1N4(C(=O)NC3(c2ccccc2)C(F)(F)F)
- Standard InChI
- InChI=1S/C18H11F3N4O/c19-18(20,21)17(11-6-2-1-3-7-11)12(10-22)15-23-13-8-4-5-9-14(13)25(15)16(26)24-17/h1-9,23H,(H,24,26)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=C3Nc4ccccc4N3[CH]N2
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.
- 17388423#32414
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.786
- 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 · 17385844