Molecule card · MolClass #31922
49669168
49669168: 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
- 49669168Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31922
- InChIKey
- RYHDUKPCPIZKRV-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CN(C(=O)N1)C3OC(COC(=O)c2ccccc2)C(O)C3Cl
- Standard InChI
- InChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23)
- Stored Murcko scaffold
- O([CH]c1ccccc1)CC2OC(N3C=C[CH]N[CH]3)CC2
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.
- 24813311#37777
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.793
- 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 · 49669168