Molecule card · MolClass #36913
3713452
3713452: 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
- 3713452Mitochondrial Fusion · compound_name
- MolClass ID
- 36913
- InChIKey
- AKYAYDIZTPXJEZ-SEYXRHQNSA-N
- Canonical SMILES
- CN3C=C(C=CC3(=C(C#N)c2nnc1CCCCCn12))C(F)(F)F
- Standard InChI
- InChI=1S/C16H16F3N5/c1-23-10-11(16(17,18)19)6-7-13(23)12(9-20)15-22-21-14-5-3-2-4-8-24(14)15/h6-7,10H,2-5,8H2,1H3/b13-12-
- Stored Murcko scaffold
- n1nc2n(c1C=C3C=CC=CN3)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.919
- 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 · 3713452