Molecule card · MolClass #50196
22404582
22404582: 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
- 22404582Mitochondrial Fusion · compound_name
- MolClass ID
- 50196
- InChIKey
- RQLCVHCBCYVJCA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cccc(c1)Br)c3conc3(C(=O)c2ccco2)
- Standard InChI
- InChI=1S/C15H8BrNO4/c16-10-4-1-3-9(7-10)14(18)11-8-21-17-13(11)15(19)12-5-2-6-20-12/h1-8H
- Stored Murcko scaffold
- n1occ([CH]c2ccccc2)c1[CH]c3occc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.132 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.186
- 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 · 22404582