Molecule card · MolClass #27676
26658280
26658280: 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
- 26658280Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27676
- InChIKey
- FQIXXZAIZRXDCM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccc2c(c1)SC3=NS(=O)(=O)CCN23
- Standard InChI
- InChI=1S/C10H8N2O4S2/c13-9(14)6-1-2-7-8(5-6)17-10-11-18(15,16)4-3-12(7)10/h1-2,5H,3-4H2,(H,13,14)
- Stored Murcko scaffold
- N=1SCCN2C1Sc3ccccc32
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.476
- 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 · 26658280