Molecule card · MolClass #30573
47195292
47195292: 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
- 47195292Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30573
- InChIKey
- YOWTWJXWXKXNKM-UHFFFAOYSA-N
- Canonical SMILES
- C#CCOC2=COC(COC(=O)c1ccccc1)=CC2(=O)
- Standard InChI
- InChI=1S/C16H12O5/c1-2-8-19-15-11-20-13(9-14(15)17)10-21-16(18)12-6-4-3-5-7-12/h1,3-7,9,11H,8,10H2
- Stored Murcko scaffold
- O1C=C[CH]C=C1CO[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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.487
- 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 · 47195292