Molecule card · MolClass #26795
22404372
22404372: 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
- 22404372Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26795
- InChIKey
- CQJFKWKZYYALIZ-UHFFFAOYSA-N
- Canonical SMILES
- COCC(C)NC(=O)c1oc2CCCC3(c2(c1(C)))(SCCS3)
- Standard InChI
- InChI=1S/C16H23NO3S2/c1-10(9-19-3)17-15(18)14-11(2)13-12(20-14)5-4-6-16(13)21-7-8-22-16/h10H,4-9H2,1-3H3,(H,17,18)
- Stored Murcko scaffold
- o1ccc2c1CCCC32SCCS3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.101
- 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 · 22404372