Molecule card · MolClass #48976
24784742
24784742: 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
- 24784742Mitochondrial Fusion · compound_name
- MolClass ID
- 48976
- InChIKey
- IVISIQXYYQBQCR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN=Nc2cc(C)nc(n2)NS(=O)(=O)c3ccccc3Cl
- Standard InChI
- InChI=1S/C19H18ClN5O3S/c1-13-11-18(24-21-12-14-7-9-15(28-2)10-8-14)23-19(22-13)25-29(26,27)17-6-4-3-5-16(17)20/h3-11H,12H2,1-2H3,(H,22,23,25)
- Stored Murcko scaffold
- N(=NCc1ccccc1)c2nc(ncc2)NSc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.898 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.48
- 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 · 24784742