Molecule card · MolClass #48836
17410307
17410307: 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
- 17410307Mitochondrial Fusion · compound_name
- MolClass ID
- 48836
- InChIKey
- DNYFSEWTNOCIKZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C1=NC(=C(C#N)C(=O)O1)N2CCN(CC2)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C17H18FN5O2/c1-21(2)17-20-15(14(11-19)16(24)25-17)23-9-7-22(8-10-23)13-5-3-12(18)4-6-13/h3-6H,7-10H2,1-2H3
- Stored Murcko scaffold
- N1=CO[CH]C=C1N2CCN(c3ccccc3)CC2
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.
- 17410306#47251
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.807
- 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 · 17410307