Molecule card · MolClass #41642
4258234
4258234: 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
- 4258234Mitochondrial Fusion · compound_name
- MolClass ID
- 41642
- InChIKey
- NQARFGOSJHMIAE-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(C)(C)C2c3cc(ccc3(OC(=O)C2(C(=O)c1ccco1)))Br
- Standard InChI
- InChI=1S/C19H17BrO6/c1-19(2,18(23)24-3)15-11-9-10(20)6-7-12(11)26-17(22)14(15)16(21)13-5-4-8-25-13/h4-9,14-15H,1-3H3
- Stored Murcko scaffold
- o1cccc1[CH]C2[CH]Oc3ccccc3C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.347
- 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 · 4258234