Molecule card · MolClass #26996
17406722
17406722: 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
- 17406722Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26996
- InChIKey
- CWWPNMSIODHRTM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n2nc(nc2(n1))SCc3nnc(o3)SCCCCl
- Standard InChI
- InChI=1S/C13H15ClN6OS2/c1-8-6-9(2)20-11(15-8)16-12(19-20)23-7-10-17-18-13(21-10)22-5-3-4-14/h6H,3-5,7H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1)CSc2nc3ncccn3n2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.883 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.56
- 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 · 17406722