Molecule card · MolClass #51580
14735917
14735917: 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
- 14735917Mitochondrial Fusion · compound_name
- MolClass ID
- 51580
- InChIKey
- VMQNHFMOHARIMT-UHFFFAOYSA-N
- Canonical SMILES
- OC(COc2ccc1ccccc1c2Br)Cn3cnc(c3)c4ccccc4
- Standard InChI
- InChI=1S/C22H19BrN2O2/c23-22-19-9-5-4-6-16(19)10-11-21(22)27-14-18(26)12-25-13-20(24-15-25)17-7-2-1-3-8-17/h1-11,13,15,18,26H,12,14H2
- Stored Murcko scaffold
- n1cn(cc1-c2ccccc2)CCCOc3ccc4ccccc4c3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.649
- 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 · 14735917