Molecule card · MolClass #42291
17406812
17406812: 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
- 17406812Mitochondrial Fusion · compound_name
- MolClass ID
- 42291
- InChIKey
- SNKNQSBAOHNRKD-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=CC(=O)N1(C))OC(=O)c2ccccc2Br
- Standard InChI
- InChI=1S/C14H12BrNO3/c1-9-7-10(8-13(17)16(9)2)19-14(18)11-5-3-4-6-12(11)15/h3-8H,1-2H3
- Stored Murcko scaffold
- n1ccc(O[CH]c2ccccc2)cc1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.154 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.89
- 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 · 17406812