Molecule card · MolClass #51146
17407689
17407689: 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
- 17407689Mitochondrial Fusion · compound_name
- MolClass ID
- 51146
- InChIKey
- VYARVHXWEUOOJL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4c1CCCc1sc4(NC(=O)c2nc3nc(C)cc(C(F)F)n3(n2))
- Standard InChI
- InChI=1S/C17H15F2N5O3S/c1-7-6-9(12(18)19)24-17(20-7)21-13(23-24)14(25)22-15-11(16(26)27-2)8-4-3-5-10(8)28-15/h6,12H,3-5H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- n1cccn2nc(nc12)[CH]Nc3sc4c(c3)CCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.536
- 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 · 17407689