Molecule card · MolClass #34810
22414524
22414524: 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
- 22414524Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34810
- InChIKey
- PYQLGHNBCIZYGM-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(C(=O)Cc1nnc(C)s1)c(c2)OC
- Standard InChI
- InChI=1S/C13H14N2O3S/c1-8-14-15-13(19-8)7-11(16)10-5-4-9(17-2)6-12(10)18-3/h4-6H,7H2,1-3H3
- Stored Murcko scaffold
- n1nc(sc1)C[CH]c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.401
- 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 · 22414524