Molecule card · MolClass #40157
14733454
14733454: 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
- 14733454Mitochondrial Fusion · compound_name
- MolClass ID
- 40157
- InChIKey
- UBGFSLMNOIUZOA-NTCAYCPXSA-N
- Canonical SMILES
- Fc5ccccc5(C=C4CCCC3=C4(Nc1ncnn1C3(c2ccccc2(F))))
- Standard InChI
- InChI=1S/C22H18F2N4/c23-18-10-3-1-6-14(18)12-15-7-5-9-17-20(15)27-22-25-13-26-28(22)21(17)16-8-2-4-11-19(16)24/h1-4,6,8,10-13,21H,5,7,9H2,(H,25,26,27)/b15-12+
- Stored Murcko scaffold
- n1cnn2c1NC=3C(=Cc4ccccc4)CCCC3C2c5ccccc5
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
- 3
- 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
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.87
- 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 · 14733454