Molecule card · MolClass #28478
857395
857395: 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
- 857395Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28478
- InChIKey
- VMCBRVRDYZAYNS-OQLLNIDSSA-N
- Canonical SMILES
- C=CCSc2nncn2(N=Cc1ccc(cc1)OC)
- Standard InChI
- InChI=1S/C13H14N4OS/c1-3-8-19-13-16-14-10-17(13)15-9-11-4-6-12(18-2)7-5-11/h3-7,9-10H,1,8H2,2H3/b15-9+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccccc2)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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.994
- 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 · 857395