Molecule card · MolClass #28551
49665926
49665926: 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
- 49665926Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28551
- InChIKey
- BGEWTPOASROOHX-UHFFFAOYSA-N
- Canonical SMILES
- OC1COC=2c3ccccc3(OC(=O)C1=2)
- Standard InChI
- InChI=1S/C11H8O4/c12-7-5-14-10-6-3-1-2-4-8(6)15-11(13)9(7)10/h1-4,7,12H,5H2
- Stored Murcko scaffold
- O1[CH]C2=C(OCC2)c3ccccc13
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.051
- 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 · 49665926