Molecule card · MolClass #33494
26663642
26663642: 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
- 26663642Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33494
- InChIKey
- AKGWDTKAVLAANX-MDWZMJQESA-N
- Canonical SMILES
- CC(=NNc1ccc2nncn2(n1))c3cccs3
- Standard InChI
- InChI=1S/C11H10N6S/c1-8(9-3-2-6-18-9)13-14-10-4-5-11-15-12-7-17(11)16-10/h2-7H,1H3,(H,14,16)/b13-8+
- Stored Murcko scaffold
- n1nc2ccc(nn2c1)NN=Cc3sccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.62
- 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 · 26663642