Molecule card · MolClass #30097
22416938
22416938: 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
- 22416938Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30097
- InChIKey
- WUPCZDORAWJMRX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2=CC(=O)OC(C)(O2)c3ccccc3
- Standard InChI
- InChI=1S/C18H16O4/c1-18(14-6-4-3-5-7-14)21-16(12-17(19)22-18)13-8-10-15(20-2)11-9-13/h3-12H,1-2H3
- Stored Murcko scaffold
- O1[CH]C=C(OC1c2ccccc2)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.235
- 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 · 22416938