Molecule card · MolClass #41949
24787226
24787226: 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
- 24787226Mitochondrial Fusion · compound_name
- MolClass ID
- 41949
- InChIKey
- WQNGGNHCCPFEBA-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)c3c(C1)oc2ccc(cc23)NS(=O)(=O)c5cccc4cccnc45)
- Standard InChI
- InChI=1S/C23H20N2O4S/c1-23(2)12-17(26)21-16-11-15(8-9-18(16)29-19(21)13-23)25-30(27,28)20-7-3-5-14-6-4-10-24-22(14)20/h3-11,25H,12-13H2,1-2H3
- Stored Murcko scaffold
- n1cccc2cccc(SNc3ccc4oc5c([CH]CCC5)c4c3)c12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.127
- 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 · 24787226