Molecule card · MolClass #44319
848817
848817: 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
- 848817Mitochondrial Fusion · compound_name
- MolClass ID
- 44319
- InChIKey
- REDWOKIPBOARTP-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C3=C(O)C(=O)N(c1cc(on1)C(C)(C)C)C3(c2ccc(cc2)Br)
- Standard InChI
- InChI=1S/C19H19BrN2O4/c1-10(23)15-16(11-5-7-12(20)8-6-11)22(18(25)17(15)24)14-9-13(26-21-14)19(2,3)4/h5-9,16,24H,1-4H3
- Stored Murcko scaffold
- n1occc1N2[CH]C=CC2c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.167
- 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 · 848817