Molecule card · MolClass #31912
24831300
24831300: 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
- 24831300Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31912
- InChIKey
- PWSDSWKCRMBBJL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3cc(COC(=O)c1nc2nc(C)cc(C)n2(n1))oc3(C)
- Standard InChI
- InChI=1S/C16H16N4O5/c1-8-5-9(2)20-16(17-8)18-13(19-20)15(22)24-7-11-6-12(10(3)25-11)14(21)23-4/h5-6H,7H2,1-4H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)[CH]OCc3occc3
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.
- 24830751#36923
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.069
- 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 · 24831300