Molecule card · MolClass #35120
17434085
17434085: 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
- 17434085Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35120
- InChIKey
- DBQUWVLDWIYJKR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))C(=O)COc3ccccc3(c2ccccc2)
- Standard InChI
- InChI=1S/C22H20O2/c1-16-12-13-19(14-17(16)2)21(23)15-24-22-11-7-6-10-20(22)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1-c2ccccc2)C[CH]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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.112
- 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 · 17434085