Molecule card · MolClass #45213
24791247
24791247: 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
- 24791247Mitochondrial Fusion · compound_name
- MolClass ID
- 45213
- InChIKey
- PATCTKWCXBTICR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N3C(=O)CC(NNC(=O)c2ccc(Br)s2)C3(=O)
- Standard InChI
- InChI=1S/C16H14BrN3O4S/c1-24-10-4-2-9(3-5-10)20-14(21)8-11(16(20)23)18-19-15(22)12-6-7-13(17)25-12/h2-7,11,18H,8H2,1H3,(H,19,22)
- Stored Murcko scaffold
- s1cccc1[CH]NNC2[CH]N([CH]C2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.534
- 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 · 24791247