Molecule card · MolClass #27473
849550
849550: 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
- 849550Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27473
- InChIKey
- UDIXPZFDRWDWAJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CN4C(=N1)OC3C(O)C(COC(=O)c2ccccc2)OC34
- Standard InChI
- InChI=1S/C16H14N2O6/c19-11-6-7-18-14-13(24-16(18)17-11)12(20)10(23-14)8-22-15(21)9-4-2-1-3-5-9/h1-7,10,12-14,20H,8H2
- Stored Murcko scaffold
- N=1[CH]C=CN2C1OC3CC(OC23)CO[CH]c4ccccc4
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.
- 3717800#36793
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.76
- 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 · 849550