Molecule card · MolClass #41848
24823322
24823322: 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
- 24823322Mitochondrial Fusion · compound_name
- MolClass ID
- 41848
- InChIKey
- YKTASJRPIJIASI-UHFFFAOYSA-N
- Canonical SMILES
- O=C4Nc1ccccc1N(O)N4(c2ccc(cc2)S(=O)(=O)Nc3ccccn3)
- Standard InChI
- InChI=1S/C18H15N5O4S/c24-18-20-15-5-1-2-6-16(15)23(25)22(18)13-8-10-14(11-9-13)28(26,27)21-17-7-3-4-12-19-17/h1-12,25H,(H,19,21)(H,20,24)
- Stored Murcko scaffold
- n1ccccc1NSc2ccc(cc2)N3[CH]Nc4ccccc4N3
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.
- 3033541#16236
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.609
- 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 · 24823322