Molecule card · MolClass #33793
3716478
3716478: 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
- 3716478Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33793
- InChIKey
- LAKNYTVOZFRDLQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(C)sc4ncnc(Oc1ccc(cc1)n2ccnc2)c34
- Standard InChI
- InChI=1S/C17H14N4OS/c1-11-12(2)23-17-15(11)16(19-9-20-17)22-14-5-3-13(4-6-14)21-8-7-18-10-21/h3-10H,1-2H3
- Stored Murcko scaffold
- n1ccn(c1)-c2ccc(Oc3ncnc4sccc34)cc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.644
- 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 · 3716478