Molecule card · MolClass #30686
49647741
49647741: 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
- 49647741Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30686
- InChIKey
- ZOBBKJUVSAWLEA-FFSVYQOJSA-N
- Canonical SMILES
- COC(CC2OC2(C(=O)C(C)OCc1ccccc1))OC
- Standard InChI
- InChI=1S/C16H22O5/c1-11(20-10-12-7-5-4-6-8-12)15(17)16-13(21-16)9-14(18-2)19-3/h4-8,11,13-14,16H,9-10H2,1-3H3/t11-,13+,16+/m1/s1
- Stored Murcko scaffold
- O(C[CH]C1OC1)Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.467
- 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 · 49647741