Molecule card · MolClass #26731
861949
861949: 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
- 861949Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26731
- InChIKey
- SNWGXXRJYSNHPG-UHFFFAOYSA-N
- Canonical SMILES
- c4cc(Cc2nn1c(nnc1s2)c3ccncc3)sc4
- Standard InChI
- InChI=1S/C13H9N5S2/c1-2-10(19-7-1)8-11-17-18-12(15-16-13(18)20-11)9-3-5-14-6-4-9/h1-7H,8H2
- Stored Murcko scaffold
- n1nc(-c2ccncc2)n3nc(sc13)Cc4sccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.693
- 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 · 861949