Molecule card · MolClass #26137
26731333
26731333: 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
- 26731333Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26137
- InChIKey
- SRLUVQVTQDARDE-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN2c1nc(C)nc(O)c1SC2=S
- Standard InChI
- InChI=1S/C9H9N3OS2/c1-3-4-12-7-6(15-9(12)14)8(13)11-5(2)10-7/h3H,1,4H2,2H3,(H,10,11,13)
- Stored Murcko scaffold
- n1cnc2ncsc2c1
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.
- 7965052#30592
- 24783458#37986
- AZM178#92191
- Nc1nc(N)c2sc(NCC=C)nc2n1#151522
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.106
- 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 · 26731333