Molecule card · MolClass #34236
49817590
49817590: 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
- 49817590Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34236
- InChIKey
- TUZZNPNIHUXEJV-VAWYXSNFSA-N
- Canonical SMILES
- COc2ccccc2(C(=O)COC(=O)C=Cc1ccccc1)
- Standard InChI
- InChI=1S/C18H16O4/c1-21-17-10-6-5-9-15(17)16(19)13-22-18(20)12-11-14-7-3-2-4-8-14/h2-12H,13H2,1H3/b12-11+
- Stored Murcko scaffold
- O([CH]C=Cc1ccccc1)C[CH]c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.506
- 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 · 49817590