Molecule card · MolClass #40720
22401157
22401157: 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
- 22401157Mitochondrial Fusion · compound_name
- MolClass ID
- 40720
- InChIKey
- XQSZWVWBICKMOJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc4c(CCO)sc[n+]4(CC(=O)OCCC23(CC1CC(CC(C1)C2)C3))
- Standard InChI
- InChI=1S/C20H30NO3S/c1-14-18(2-4-22)25-13-21(14)12-19(23)24-5-3-20-9-15-6-16(10-20)8-17(7-15)11-20/h13,15-17,22H,2-12H2,1H3/q+1
- Stored Murcko scaffold
- O([CH]C[n+]1cscc1)CCC23CC4CC(CC(C4)C2)C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.114
- 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 · 22401157