Molecule card · MolClass #52522
844118
844118: 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
- 844118Mitochondrial Fusion · compound_name
- MolClass ID
- 52522
- InChIKey
- YYFIPTVPONYMFK-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1ccc(nc1)N2CCN(CC2)c4cc(nc3ncnn34)c5ccccc5
- Standard InChI
- InChI=1S/C21H18F3N7/c22-21(23,24)16-6-7-18(25-13-16)29-8-10-30(11-9-29)19-12-17(15-4-2-1-3-5-15)28-20-26-14-27-31(19)20/h1-7,12-14H,8-11H2
- Stored Murcko scaffold
- n1cnn2c1nc(cc2N3CCN(c4ncccc4)CC3)-c5ccccc5
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
- 6
- 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
- 62.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.1
- 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 · 844118