Molecule card · MolClass #43301
24826817
24826817: 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
- 24826817Mitochondrial Fusion · compound_name
- MolClass ID
- 43301
- InChIKey
- BRDOOVJHFKJEHU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCSc2nnc1ccccn12)Nc3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C16H14N4O3S/c21-15(17-11-4-5-12-13(9-11)23-10-22-12)6-8-24-16-19-18-14-3-1-2-7-20(14)16/h1-5,7,9H,6,8,10H2,(H,17,21)
- Stored Murcko scaffold
- n1nc2ccccn2c1SCC[CH]Nc3ccc4OCOc4c3
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
- 4
- 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
- 103.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.847
- 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 · 24826817