Molecule card · MolClass #30089
57264383
57264383: 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
- 57264383Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30089
- InChIKey
- FEXPLGPKTJVGOT-UHFFFAOYSA-N
- Canonical SMILES
- c2nc1c(ccs1)c(n2)Sc4nnnn4(c3ccc(cc3)Cl)
- Standard InChI
- InChI=1S/C13H7ClN6S2/c14-8-1-3-9(4-2-8)20-13(17-18-19-20)22-12-10-5-6-21-11(10)15-7-16-12/h1-7H
- Stored Murcko scaffold
- n1nc(Sc2ncnc3sccc32)n(n1)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.82 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.263
- 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 · 57264383