Molecule card · MolClass #49298
24814234
24814234: 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
- 24814234Mitochondrial Fusion · compound_name
- MolClass ID
- 49298
- InChIKey
- XDDCEHSXZIYQLG-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)C2c4cccn4(CCN2C(Nc3cccc(c3)Br)=S)
- Standard InChI
- InChI=1S/C20H17BrFN3S/c21-15-3-1-4-17(13-15)23-20(26)25-12-11-24-10-2-5-18(24)19(25)14-6-8-16(22)9-7-14/h1-10,13,19H,11-12H2,(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2CCn3cccc3C2c4ccccc4
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
- 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
- 52.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.683
- 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 · 24814234