Molecule card · MolClass #39908
850897
850897: 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
- 850897Mitochondrial Fusion · compound_name
- MolClass ID
- 39908
- InChIKey
- NFGRNADOIZUJGR-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2oc1ccc(cc1c2n3cccc3)Br
- Standard InChI
- InChI=1S/C14H10BrNO3/c1-18-14(17)13-12(16-6-2-3-7-16)10-8-9(15)4-5-11(10)19-13/h2-8H,1H3
- Stored Murcko scaffold
- o1cc(c2ccccc12)-n3cccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.138 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.804
- 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 · 850897