Molecule card · MolClass #31986
24822981
24822981: 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
- 24822981Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31986
- InChIKey
- OFPPBURSJQTDOK-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nc(CSc1ccccn1)nc3c4ccccc4(oc23)
- Standard InChI
- InChI=1S/C16H11N3O2S/c20-16-15-14(10-5-1-2-6-11(10)21-15)18-12(19-16)9-22-13-7-3-4-8-17-13/h1-8H,9H2,(H,18,19,20)
- Stored Murcko scaffold
- n1ccccc1SCc2ncc3oc4ccccc4c3n2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.652
- 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 · 24822981