Molecule card · MolClass #49622
24790338
24790338: 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
- 24790338Mitochondrial Fusion · compound_name
- MolClass ID
- 49622
- InChIKey
- ASVAWSJZAJVHOP-UHFFFAOYSA-N
- Canonical SMILES
- CC(CCc1c(ccs1)N=Nc3c(O)ccc2ccccc23)CC(=O)O
- Standard InChI
- InChI=1S/C20H20N2O3S/c1-13(12-19(24)25)6-9-18-16(10-11-26-18)21-22-20-15-5-3-2-4-14(15)7-8-17(20)23/h2-5,7-8,10-11,13,23H,6,9,12H2,1H3,(H,24,25)
- Stored Murcko scaffold
- N(=Nc1cccc2ccccc12)c3cscc3
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.
- 24790339#49621
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.207
- 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 · 24790338