Molecule card · MolClass #28176
22405224
22405224: 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
- 22405224Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28176
- InChIKey
- UWWOHRIEAXLSSO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSc3ncnc2c(C(=O)OCC)c1CCCn1c23
- Standard InChI
- InChI=1S/C16H19N3O4S/c1-3-22-11(20)8-24-15-14-13(17-9-18-15)12(16(21)23-4-2)10-6-5-7-19(10)14/h9H,3-8H2,1-2H3
- Stored Murcko scaffold
- n1cnc2cc3n(c2c1)CCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.458
- 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 · 22405224