Molecule card · MolClass #26234
844212
844212: 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
- 844212Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26234
- InChIKey
- FCKSEFDXIKSQQK-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(C#N)=C(N)SC1(=N)
- Standard InChI
- InChI=1S/C7H8N4S/c1-2-3-11-5(4-8)6(9)12-7(11)10/h2,10H,1,3,9H2
- Stored Murcko scaffold
- S1C=CN[CH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 180.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.074
- 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 · 844212