Molecule card · MolClass #27192
57266658
57266658: 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
- 57266658Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27192
- InChIKey
- CAQWQDBLRDSGOR-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2ccsc2(NC(=O)C1=COCCO1)
- Standard InChI
- InChI=1S/C10H8N2O3S/c11-5-7-1-4-16-10(7)12-9(13)8-6-14-2-3-15-8/h1,4,6H,2-3H2,(H,12,13)
- Stored Murcko scaffold
- O1C=C(OCC1)[CH]Nc2sccc2
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.
- 51085934#31322
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.652
- 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 · 57266658