Molecule card · MolClass #46403
24826418
24826418: 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
- 24826418Mitochondrial Fusion · compound_name
- MolClass ID
- 46403
- InChIKey
- HBOKCXDFZREDOY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2=NCC(CBr)S2
- Standard InChI
- InChI=1S/C11H12BrNOS/c1-14-9-4-2-8(3-5-9)11-13-7-10(6-12)15-11/h2-5,10H,6-7H2,1H3
- Stored Murcko scaffold
- N1=C(SCC1)c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.24
- 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 · 24826418