Molecule card · MolClass #32709
26728274
26728274: 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
- 26728274Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32709
- InChIKey
- HGCFMGDVMNCLNU-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1nccnc1S(=O)(=O)c2cccs2
- Standard InChI
- InChI=1S/C9H5N3O2S2/c10-6-7-9(12-4-3-11-7)16(13,14)8-2-1-5-15-8/h1-5H
- Stored Murcko scaffold
- n1ccnc(Sc2sccc2)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.545
- 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 · 26728274