Molecule card · MolClass #32399
22411244
22411244: 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
- 22411244Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32399
- InChIKey
- RIIFYGITVCPOFQ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)n2nnnc2SCc4cc(cc3COCOc34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H13N5O5S/c22-14-3-1-12(2-4-14)20-16(17-18-19-20)27-8-11-6-13(21(23)24)5-10-7-25-9-26-15(10)11/h1-6,22H,7-9H2
- Stored Murcko scaffold
- n1nc(SCc2cccc3c2OCOC3)n(n1)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.009
- 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 · 22411244