Molecule card · MolClass #42627
22415150
22415150: 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
- 22415150Mitochondrial Fusion · compound_name
- MolClass ID
- 42627
- InChIKey
- QUYVJXLLFZFCKX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc3c(c1)C(=O)C(=C(C)N3(Cc2ccccc2))Br
- Standard InChI
- InChI=1S/C18H16BrNO/c1-12-8-9-16-15(10-12)18(21)17(19)13(2)20(16)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2C=C[CH]c3ccccc32
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.
- 7977672#43897
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.229
- 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 · 22415150