Molecule card · MolClass #43342
17507532
17507532: 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
- 17507532Mitochondrial Fusion · compound_name
- MolClass ID
- 43342
- InChIKey
- QKCONXZIFOPPRF-YBFXNURJSA-N
- Canonical SMILES
- CCN(CC)C=NC=1CCN(N=1)c2cccc(c2)C(F)(F)F
- Standard InChI
- InChI=1S/C15H19F3N4/c1-3-21(4-2)11-19-14-8-9-22(20-14)13-7-5-6-12(10-13)15(16,17)18/h5-7,10-11H,3-4,8-9H2,1-2H3/b19-11+
- Stored Murcko scaffold
- N1=CCCN1c2ccccc2
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.912
- 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 · 17507532