Molecule card · MolClass #34080
49672599
49672599: 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
- 49672599Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34080
- InChIKey
- WXPYYFJYPXDDRC-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3C(COC(=O)c1cccc(C)c1(O))=CC(=O)Oc3(c2(C))
- Standard InChI
- InChI=1S/C20H18O5/c1-11-7-8-15-14(9-17(21)25-19(15)13(11)3)10-24-20(23)16-6-4-5-12(2)18(16)22/h4-9,22H,10H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc12)CO[CH]c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.287
- 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 · 49672599