Molecule card · MolClass #27823
22405039
22405039: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22405039Antifungal Pump Inhibitors · compound_name22405039Mitochondrial Fusion · compound_name
- MolClass ID
- 27823
- InChIKey
- HRHXGPSKKYHVRB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C[n+]1c(C)csc1(C)
- Standard InChI
- InChI=1S/C9H14NO2S/c1-4-12-9(11)5-10-7(2)6-13-8(10)3/h6H,4-5H2,1-3H3/q+1
- Stored Murcko scaffold
- s1cc[nH+]c1
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.
- LOPAC 01350#981
- 14744771#25635
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.741
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 22405039
Mitochondrial Fusion
Dataset #19 · 22405039