Molecule card · MolClass #49727
24785772
24785772: 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
- 24785772Mitochondrial Fusion · compound_name
- MolClass ID
- 49727
- InChIKey
- YBMQPRPNGHLDAJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCNCC(=O)Nc1cccc(c1)C(=O)Nc2cccc(c2)C(F)(F)F
- Standard InChI
- InChI=1S/C21H24F3N3O2/c1-2-3-4-11-25-14-19(28)26-17-9-5-7-15(12-17)20(29)27-18-10-6-8-16(13-18)21(22,23)24/h5-10,12-13,25H,2-4,11,14H2,1H3,(H,26,28)(H,27,29)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.377
- 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 · 24785772