Molecule card · MolClass #32953
47195397
47195397: 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
- 47195397Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32953
- InChIKey
- QJFZDWCLGMQSTK-ZZVYKPCYSA-N
- Canonical SMILES
- COC2OC(C)C(O)CC2(NC(=O)OCc1ccccc1)
- Standard InChI
- InChI=1S/C15H21NO5/c1-10-13(17)8-12(14(19-2)21-10)16-15(18)20-9-11-6-4-3-5-7-11/h3-7,10,12-14,17H,8-9H2,1-2H3,(H,16,18)/t10-,12-,13+,14+/m1/s1
- Stored Murcko scaffold
- O([CH]NC1COCCC1)Cc2ccccc2
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
- 77.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.358
- 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 · 47195397