Molecule card · MolClass #48043
24826521
24826521: 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
- 24826521Mitochondrial Fusion · compound_name
- MolClass ID
- 48043
- InChIKey
- PXVKAOTVAJZCGV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c2nc(N)sc2C4(O)(C(=O)Nc3c4(cc(F)cc3Br))
- Standard InChI
- InChI=1S/C19H15BrFN3O4S/c1-27-12-4-3-8(5-13(12)28-2)14-16(29-18(22)24-14)19(26)10-6-9(21)7-11(20)15(10)23-17(19)25/h3-7,26H,1-2H3,(H2,22,24)(H,23,25)
- Stored Murcko scaffold
- n1csc(c1-c2ccccc2)C3[CH]Nc4ccccc43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.782
- 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 · 24826521