Molecule card · MolClass #32395
57256902
57256902: 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
- 57256902Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32395
- InChIKey
- QBSGYLMBYDEUCK-UHFFFAOYSA-N
- Canonical SMILES
- CC2Cc1ccccc1N2C(=O)COC(=O)c4nnc(O)c3ccccc34
- Standard InChI
- InChI=1S/C20H17N3O4/c1-12-10-13-6-2-5-9-16(13)23(12)17(24)11-27-20(26)18-14-7-3-4-8-15(14)19(25)22-21-18/h2-9,12H,10-11H2,1H3,(H,22,25)
- Stored Murcko scaffold
- n1nc([CH]OC[CH]N2c3ccccc3CC2)c4ccccc4c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.739
- 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 · 57256902