Molecule card · MolClass #32318
49666009
49666009: 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
- 49666009Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32318
- InChIKey
- FHXIUJIPJZYUEC-UHFFFAOYSA-N
- Canonical SMILES
- CSc1ncc2c(O)nc(nc2(n1))c3ccccc3
- Standard InChI
- InChI=1S/C13H10N4OS/c1-19-13-14-7-9-11(17-13)15-10(16-12(9)18)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16,17,18)
- Stored Murcko scaffold
- n1cnc2nc(ncc2c1)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.184
- 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 · 49666009