Molecule card · MolClass #32296
17504628
17504628: 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
- 17504628Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32296
- InChIKey
- AKRUXZJUNOJHER-VGOFMYFVSA-N
- Canonical SMILES
- CC2=C(C(=O)NN=Cc1cccnc1)SC(N2(C))=S
- Standard InChI
- InChI=1S/C12H12N4OS2/c1-8-10(19-12(18)16(8)2)11(17)15-14-7-9-4-3-5-13-6-9/h3-7H,1-2H3,(H,15,17)/b14-7+
- Stored Murcko scaffold
- n1csc(c1)[CH]NN=Cc2cnccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.974
- 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 · 17504628