Molecule card · MolClass #30186
26731593
26731593: 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
- 26731593Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30186
- InChIKey
- DXMQSSGIOIKBCC-FMIVXFBMSA-N
- Canonical SMILES
- CS(=O)(=O)C(C#N)=Cc2c(nc1n2(CCS1))c3ccccc3
- Standard InChI
- InChI=1S/C15H13N3O2S2/c1-22(19,20)12(10-16)9-13-14(11-5-3-2-4-6-11)17-15-18(13)7-8-21-15/h2-6,9H,7-8H2,1H3/b12-9+
- Stored Murcko scaffold
- n1c(cn2c1SCC2)-c3ccccc3
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.
- 106636-48-0#8156
- 106636-49-1#8255
- 1100932#13197
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.491
- 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 · 26731593