Molecule card · MolClass #50231
22402928
22402928: 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
- 22402928Mitochondrial Fusion · compound_name
- MolClass ID
- 50231
- InChIKey
- WFQDNLSJNILWEE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1Br)NC(=O)c3ccccc3(c2ccccc2)
- Standard InChI
- InChI=1S/C20H16BrNO/c1-14-13-16(11-12-19(14)21)22-20(23)18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-13H,1H3,(H,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2ccccc2-c3ccccc3
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.
View all molecules with this 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.957
- 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 · 22402928