Molecule card · MolClass #30574
26662610
26662610: 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
- 26662610Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30574
- InChIKey
- GMULNAYGEDNCML-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)NC(NC1(C)(CCS(=O)(=O)C1))=S
- Standard InChI
- InChI=1S/C8H17N3O2S2/c1-8(4-5-15(12,13)6-8)9-7(14)10-11(2)3/h4-6H2,1-3H3,(H2,9,10,14)
- Stored Murcko scaffold
- S1CCCC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.364
- 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 · 26662610