Molecule card · MolClass #29716
46501294
46501294: 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
- 46501294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29716
- InChIKey
- CCDVHOPGVALFAG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2Oc3cc(O)cc(O)c3(C(=O)C=2(OCc1ccccc1))
- Standard InChI
- InChI=1S/C19H16O7/c1-2-24-19(23)18-17(25-10-11-6-4-3-5-7-11)16(22)15-13(21)8-12(20)9-14(15)26-18/h3-9,20-21H,2,10H2,1H3
- Stored Murcko scaffold
- O1C=C(OCc2ccccc2)[CH]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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.189
- 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 · 46501294