Molecule card · MolClass #39751
17416340
17416340: 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
- 17416340Mitochondrial Fusion · compound_name
- MolClass ID
- 39751
- InChIKey
- XASNKYCGWLTPPC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)NC2(N=C(NC2(=O))c3ccccc3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H13F3N4O/c1-10-6-5-9-12(20-10)22-15(16(17,18)19)14(24)21-13(23-15)11-7-3-2-4-8-11/h2-9H,1H3,(H,20,22)(H,21,23,24)
- Stored Murcko scaffold
- n1ccccc1NC2N=C(N[CH]2)c3ccccc3
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.
- 17504503#32637
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.163
- 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 · 17416340