Molecule card · MolClass #26238
24819808
24819808: 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
- 24819808Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26238
- InChIKey
- VPAIWWAIPXYULB-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cccn1c2nccs2
- Standard InChI
- InChI=1S/C8H5N3S/c9-6-7-2-1-4-11(7)8-10-3-5-12-8/h1-5H
- Stored Murcko scaffold
- n1ccsc1-n2cccc2
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.
- 24821448#37143
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 175.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.997
- 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 · 24819808