Molecule card · MolClass #34155
57264866
57264866: 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
- 57264866Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34155
- InChIKey
- BLEQZHAPMSDMLR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)OCC(=O)NCC2COc3ccccc3(O2)
- Standard InChI
- InChI=1S/C19H19NO5/c1-13-6-8-14(9-7-13)19(22)24-12-18(21)20-10-15-11-23-16-4-2-3-5-17(16)25-15/h2-9,15H,10-12H2,1H3,(H,20,21)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]NCC2Oc3ccccc3OC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.768
- 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 · 57264866