Molecule card · MolClass #26244
3716313
3716313: 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
- 3716313Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26244
- InChIKey
- JTJYXPNEKPQHRV-UHFFFAOYSA-N
- Canonical SMILES
- CCN2c1c(nc(C)s1)SC2=S
- Standard InChI
- InChI=1S/C7H8N2S3/c1-3-9-6-5(12-7(9)10)8-4(2)11-6/h3H2,1-2H3
- Stored Murcko scaffold
- n1csc2ncsc12
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
- 101.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.589
- 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 · 3716313