Molecule card · MolClass #32063
26662706
26662706: 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
- 26662706Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32063
- InChIKey
- AHNSVLXRPVZMJI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(c(C#N)c(C)c1(C))SC(C(N)=O)c2ccccc2
- Standard InChI
- InChI=1S/C17H17N3OS/c1-10-11(2)14(9-18)17(20-12(10)3)22-15(16(19)21)13-7-5-4-6-8-13/h4-8,15H,1-3H3,(H2,19,21)
- Stored Murcko scaffold
- n1ccccc1SCc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.181
- 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 · 26662706