Molecule card · MolClass #36278
24825547
24825547: 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
- 24825547Mitochondrial Fusion · compound_name
- MolClass ID
- 36278
- InChIKey
- IHOBUCQMPVZEDJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(c(NC(=O)COn2nnc1ccc(cc12)S(C)(=O)=O)c(c3)Br)Br
- Standard InChI
- InChI=1S/C16H14Br2N4O4S/c1-9-5-11(17)16(12(18)6-9)19-15(23)8-26-22-14-7-10(27(2,24)25)3-4-13(14)20-21-22/h3-7H,8H2,1-2H3,(H,19,23)
- Stored Murcko scaffold
- n1nn(OC[CH]Nc2ccccc2)c3ccccc13
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
- 6
- 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
- 111.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 518.181 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.401
- 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 · 24825547