Molecule card · MolClass #42556
17410264
17410264: 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
- 17410264Mitochondrial Fusion · compound_name
- MolClass ID
- 42556
- InChIKey
- YRYSIVNTTLWNCN-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(nc(n1)n2nc3CCCCc3(c2(O)))C(F)(F)F
- Standard InChI
- InChI=1S/C12H11F3N4O2/c13-12(14,15)8-5-9(20)17-11(16-8)19-10(21)6-3-1-2-4-7(6)18-19/h5,21H,1-4H2,(H,16,17,20)
- Stored Murcko scaffold
- n1cccnc1-n2nc3c(c2)CCCC3
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.
- 17411420#44419
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
- 84.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.955
- 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 · 17410264