Molecule card · MolClass #31138
57269025
57269025: 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
- 57269025Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31138
- InChIKey
- QYURSNOWBPPXTQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2C(C)NC(=O)NC=2(COC(=O)Cc1c(F)cccc1Cl)
- Standard InChI
- InChI=1S/C17H18ClFN2O5/c1-3-25-16(23)15-9(2)20-17(24)21-13(15)8-26-14(22)7-10-11(18)5-4-6-12(10)19/h4-6,9H,3,7-8H2,1-2H3,(H2,20,21,24)
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)CC2=CCN[CH]N2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.197
- 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 · 57269025