Molecule card · MolClass #28729
14727989
14727989: 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
- 14727989Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28729
- InChIKey
- WGGDZVMAHDSLOT-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)NC(=O)C3C2C=CC(C2)C3(C(=O)O)
- Standard InChI
- InChI=1S/C15H15NO5S/c1-21-15(20)12-9(4-5-22-12)16-13(17)10-7-2-3-8(6-7)11(10)14(18)19/h2-5,7-8,10-11H,6H2,1H3,(H,16,17)(H,18,19)
- Stored Murcko scaffold
- s1ccc(c1)N[CH]C2CC3C=CC2C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.365
- 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 · 14727989