Molecule card · MolClass #29338
14733984
14733984: 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
- 14733984Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29338
- InChIKey
- WYMLGCDOZHERKB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1coc2c3ccccc3(c(O)cc12)
- Standard InChI
- InChI=1S/C14H10O3/c1-8(15)12-7-17-14-10-5-3-2-4-9(10)13(16)6-11(12)14/h2-7,16H,1H3
- Stored Murcko scaffold
- o1ccc2ccc3ccccc3c12
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.
- 4257209#41140
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.72
- 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 · 14733984