Molecule card · MolClass #35455
3714805
3714805: 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
- 3714805Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35455
- InChIKey
- SQZYTLZVEIXADS-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(=O)c2ccccc2(N=C1SCC#N)
- Standard InChI
- InChI=1S/C13H11N3OS/c1-2-8-16-12(17)10-5-3-4-6-11(10)15-13(16)18-9-7-14/h2-6H,1,8-9H2
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.434
- 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 · 3714805