Molecule card · MolClass #31717
856675
856675: 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
- 856675Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31717
- InChIKey
- PJFSIKAIVQXQMG-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2nn(nc2(c1))c3cccs3
- Standard InChI
- InChI=1S/C10H7N3S/c1-2-5-9-8(4-1)11-13(12-9)10-6-3-7-14-10/h1-7H
- Stored Murcko scaffold
- n1c2ccccc2nn1-c3sccc3
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
- 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
- 58.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.625
- 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 · 856675