Molecule card · MolClass #26655
26731646
26731646: 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
- 26731646Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26655
- InChIKey
- JWXIEVCLWJHLBS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)nnc2nnc(n23)S
- Standard InChI
- InChI=1S/C8H5N5S/c14-8-12-11-7-10-9-5-3-1-2-4-6(5)13(7)8/h1-4H,(H,12,14)
- Stored Murcko scaffold
- n1nc2nnc3ccccc3n2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.736
- 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 · 26731646