Molecule card · MolClass #31881
26671093
26671093: 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
- 26671093Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31881
- InChIKey
- IOJSNKKZFKZGLV-UBKPWBPPSA-N
- Canonical SMILES
- CC(=O)Oc2ccc3OC=C(C=Nc1cc(O)nc(n1)S)C(=O)c3(c2)
- Standard InChI
- InChI=1S/C16H11N3O5S/c1-8(20)24-10-2-3-12-11(4-10)15(22)9(7-23-12)6-17-13-5-14(21)19-16(25)18-13/h2-7H,1H3,(H2,18,19,21,25)/b17-6+
- Stored Murcko scaffold
- n1cnc(N=CC2=COc3ccccc3[CH]2)cc1
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
- 6
- 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
- 149.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.96
- 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 · 26671093