Molecule card · MolClass #34229
49819978
49819978: 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
- 49819978Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34229
- InChIKey
- YNFUVNBVMWWFOS-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cccc(c1)C(=O)OCc2ccc(cc2)c3ccccc3
- Standard InChI
- InChI=1S/C20H16O3/c21-19-8-4-7-18(13-19)20(22)23-14-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-13,21H,14H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)Cc2ccc(cc2)-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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.202
- 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 · 49819978