Molecule card · MolClass #49721
24784746
24784746: 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
- 24784746Mitochondrial Fusion · compound_name
- MolClass ID
- 49721
- InChIKey
- KULUJIKJDQNVTK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(cc1)CN2C(=O)c3cc(ccc3(NC2=S))Br)N4CCN(CC4)C5CCCCC5
- Standard InChI
- InChI=1S/C26H29BrN4O2S/c27-20-10-11-23-22(16-20)25(33)31(26(34)28-23)17-18-6-8-19(9-7-18)24(32)30-14-12-29(13-15-30)21-4-2-1-3-5-21/h6-11,16,21H,1-5,12-15,17H2,(H,28,34)
- Stored Murcko scaffold
- c1ccc2N[CH]N([CH]c2c1)Cc3ccc(cc3)[CH]N4CCN(CC4)C5CCCCC5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 541.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.041
- 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 · 24784746