Molecule card · MolClass #28448
26727397
26727397: 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
- 26727397Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28448
- InChIKey
- XGSSHFUSSWLWTF-WJDWOHSUSA-N
- Canonical SMILES
- Fc3ccc(NN=C2CCSc1c2(ccs1))c(F)c3
- Standard InChI
- InChI=1S/C13H10F2N2S2/c14-8-1-2-12(10(15)7-8)17-16-11-4-6-19-13-9(11)3-5-18-13/h1-3,5,7,17H,4,6H2/b16-11-
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2c3ccsc3SCC2
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
- 2
- 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
- 77.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.354
- 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 · 26727397