Molecule card · MolClass #28359
3714390
3714390: 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
- 3714390Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28359
- InChIKey
- SKOANANDXYLZNX-DJKKODMXSA-N
- Canonical SMILES
- c1ccc(cc1)c3nn(cc3(C=Nn2cnnc2))c4cccs4
- Standard InChI
- InChI=1S/C16H12N6S/c1-2-5-13(6-3-1)16-14(9-19-21-11-17-18-12-21)10-22(20-16)15-7-4-8-23-15/h1-12H/b19-9+
- Stored Murcko scaffold
- n1ncn(N=Cc2cn(nc2-c3ccccc3)-c4sccc4)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.323
- 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 · 3714390