Molecule card · MolClass #27743
26662030
26662030: 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
- 26662030Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27743
- InChIKey
- HDYWRAMWUIRGAH-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc3nc1CCN(C)Cc1c(c2ccsc2)c3(C#N)
- Standard InChI
- InChI=1S/C17H17N3S2/c1-3-7-22-17-13(9-18)16(12-5-8-21-11-12)14-10-20(2)6-4-15(14)19-17/h3,5,8,11H,1,4,6-7,10H2,2H3
- Stored Murcko scaffold
- n1ccc(-c2cscc2)c3c1CCNC3
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
- 3
- 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
- 93.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.655
- 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 · 26662030