Molecule card · MolClass #28085
3713233
3713233: 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
- 3713233Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28085
- InChIKey
- SPMGUYCGRWBRLE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n2nc(nc2(n1))SCN4N=Nc3ccccc3C4(=O)
- Standard InChI
- InChI=1S/C15H13N7OS/c1-9-7-10(2)22-14(16-9)17-15(19-22)24-8-21-13(23)11-5-3-4-6-12(11)18-20-21/h3-7H,8H2,1-2H3
- Stored Murcko scaffold
- N1=NN([CH]c2ccccc12)CSc3nc4ncccn4n3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.601
- 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 · 3713233