Molecule card · MolClass #30821
26731526
26731526: 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
- 26731526Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30821
- InChIKey
- GHXPCAXQBVCFNU-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c(O)nsc2(Nc1ccccc1)
- Standard InChI
- InChI=1S/C10H7N3OS/c11-6-8-9(14)13-15-10(8)12-7-4-2-1-3-5-7/h1-5,12H,(H,13,14)
- Stored Murcko scaffold
- n1sc(cc1)Nc2ccccc2
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.
- 24796332#48410
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.764
- 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 · 26731526