Molecule card · MolClass #47057
24817667
24817667: 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
- 24817667Mitochondrial Fusion · compound_name
- MolClass ID
- 47057
- InChIKey
- ALIWAIRQAJJXHV-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C=2C=C(NC(=O)c1cccc(c1)C(F)(F)F)C(=O)OC=2(C)
- Standard InChI
- InChI=1S/C16H12F3NO4/c1-8(21)12-7-13(15(23)24-9(12)2)20-14(22)10-4-3-5-11(6-10)16(17,18)19/h3-7H,1-2H3,(H,20,22)
- Stored Murcko scaffold
- O1C=CC=C([CH]1)N[CH]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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.099
- 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 · 24817667