Molecule card · MolClass #51233
17386664
17386664: 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
- 17386664Mitochondrial Fusion · compound_name
- MolClass ID
- 51233
- InChIKey
- ITEQRTWMTYJAIE-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c3nc(ncc3(c2nnnn2(c1ccc(cc1)Cl)))N4CCCC4
- Standard InChI
- InChI=1S/C16H13ClF3N7/c17-10-3-5-11(6-4-10)27-14(23-24-25-27)12-9-21-15(26-7-1-2-8-26)22-13(12)16(18,19)20/h3-6,9H,1-2,7-8H2
- Stored Murcko scaffold
- n1nc(-c2cnc(nc2)N3CCCC3)n(n1)-c4ccccc4
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.
- 17406596#51149
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
- 72.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.77 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.635
- 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 · 17386664