Molecule card · MolClass #48637
24781291
24781291: 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
- 24781291Mitochondrial Fusion · compound_name
- MolClass ID
- 48637
- InChIKey
- JAGZXRKCMAGCNW-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CC(c1ccc(F)cc1)C=2C(=O)OCC=2N3c4ccc(F)cc4
- Standard InChI
- InChI=1S/C19H13F2NO3/c20-12-3-1-11(2-4-12)15-9-17(23)22(14-7-5-13(21)6-8-14)16-10-25-19(24)18(15)16/h1-8,15H,9-10H2
- Stored Murcko scaffold
- O1[CH]C2=C(N([CH]CC2c3ccccc3)c4ccccc4)C1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.705
- 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 · 24781291