Molecule card · MolClass #32017
3713607
3713607: 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
- 3713607Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32017
- InChIKey
- CHOVGJJHNHSEPT-WEVVVXLNSA-N
- Canonical SMILES
- Cc1csc(n1)C(C#N)=NO
- Standard InChI
- InChI=1S/C6H5N3OS/c1-4-3-11-6(8-4)5(2-7)9-10/h3,10H,1H3/b9-5+
- Stored Murcko scaffold
- n1cscc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 167.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.357
- 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 · 3713607