Molecule card · MolClass #26509
26658476
26658476: 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
- 26658476Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26509
- InChIKey
- AEIJIVSLBHKEDO-BJMVGYQFSA-N
- Canonical SMILES
- CC2=NNC(N(N=Cc1cccs1)C2(=O))=S
- Standard InChI
- InChI=1S/C9H8N4OS2/c1-6-8(14)13(9(15)12-11-6)10-5-7-3-2-4-16-7/h2-5H,1H3,(H,12,15)/b10-5+
- Stored Murcko scaffold
- N1=C[CH]N(N=Cc2sccc2)[CH]N1
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.
- 22415315#36994
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 117.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.694
- 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 · 26658476