Molecule card · MolClass #36401
17415258
17415258: 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
- 17415258Mitochondrial Fusion · compound_name
- MolClass ID
- 36401
- InChIKey
- QKECQVKVJSAPKO-UHFFFAOYSA-N
- Canonical SMILES
- NC3=NC(Nc1ccc(F)cc1(F))=NC2(CCCCC2)N3
- Standard InChI
- InChI=1S/C14H17F2N5/c15-9-4-5-11(10(16)8-9)18-13-19-12(17)20-14(21-13)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,17,18,19,20,21)
- Stored Murcko scaffold
- N1=CNC2(N=C1Nc3ccccc3)CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.559
- 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 · 17415258