Molecule card · MolClass #26936
4244924
4244924: 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
- 4244924Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26936
- InChIKey
- IXCLCVNQACRLJV-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(=N)C(C#N)=C(N)S1
- Standard InChI
- InChI=1S/C7H8N4S/c1-2-3-11-6(9)5(4-8)7(10)12-11/h2,9H,1,3,10H2
- Stored Murcko scaffold
- S1C=C[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.
No other molecules currently have this stored scaffold.
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
- 1.117
- 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 · 4244924