Molecule card · MolClass #49171
24819914
24819914: 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
- 24819914Mitochondrial Fusion · compound_name
- MolClass ID
- 49171
- InChIKey
- YYJYVZGLQYRJOT-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c2ccc(cc2)c4ccnn4(C(=O)Nc3cccc(c3)C(F)(F)F)
- Standard InChI
- InChI=1S/C22H22F3N5O/c1-28-11-13-29(14-12-28)19-7-5-16(6-8-19)20-9-10-26-30(20)21(31)27-18-4-2-3-17(15-18)22(23,24)25/h2-10,15H,11-14H2,1H3,(H,27,31)
- Stored Murcko scaffold
- n1ccc(-c2ccc(cc2)N3CCNCC3)n1[CH]Nc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.415
- 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 · 24819914