Molecule card · MolClass #47785
17408702
17408702: 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
- 17408702Mitochondrial Fusion · compound_name
- MolClass ID
- 47785
- InChIKey
- SCBVCOBSFZUCNV-RQZCQDPDSA-N
- Canonical SMILES
- CN(C)C=NC=1CCN(N=1)c2cccc(c2)C(F)(F)F
- Standard InChI
- InChI=1S/C13H15F3N4/c1-19(2)9-17-12-6-7-20(18-12)11-5-3-4-10(8-11)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3/b17-9+
- 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.066
- 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 · 17408702