Molecule card · MolClass #28751
57260171
57260171: 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
- 57260171Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28751
- InChIKey
- PYUHRKQQGHYPRC-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)COC(=O)C1=COCCO1)C2(C#N)(CCCCC2)
- Standard InChI
- InChI=1S/C15H20N2O5/c1-17(15(11-16)5-3-2-4-6-15)13(18)10-22-14(19)12-9-20-7-8-21-12/h9H,2-8,10H2,1H3
- Stored Murcko scaffold
- [N]([CH]CO[CH]C=1OCCOC1)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
- 7
- 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
- 88.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.935
- 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 · 57260171