Molecule card · MolClass #33939
24811837
24811837: 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
- 24811837Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33939
- InChIKey
- JGINUQJAQPAWDL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1Cl)n2c(N)c4c(C)nnc4(nc2SCc3ccccc3(F))
- Standard InChI
- InChI=1S/C20H17ClFN5S/c1-11-9-14(7-8-15(11)21)27-18(23)17-12(2)25-26-19(17)24-20(27)28-10-13-5-3-4-6-16(13)22/h3-9H,10,23H2,1-2H3
- Stored Murcko scaffold
- n1nc-2nc(SCc3ccccc3)n(cc2c1)-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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.901 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.984
- 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 · 24811837