Molecule card · MolClass #40781
14742455
14742455: 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
- 14742455Mitochondrial Fusion · compound_name
- MolClass ID
- 40781
- InChIKey
- VHYCMJJCSBOKKQ-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)C1=CC(=NCCN1)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C12H10BrF3N2/c13-9-3-1-8(2-4-9)10-7-11(12(14,15)16)18-6-5-17-10/h1-4,7,18H,5-6H2
- Stored Murcko scaffold
- N1=C(C=CNCC1)c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.12 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.597
- 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 · 14742455