Molecule card · MolClass #29266
863701
863701: 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
- 863701Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29266
- InChIKey
- ZYFUBACAUREHDG-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cn1c(nnc1S2)c3cccc(O)c3)
- Standard InChI
- InChI=1S/C12H13N3OS/c1-12(2)7-15-10(13-14-11(15)17-12)8-4-3-5-9(16)6-8/h3-6,16H,7H2,1-2H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3c1SCC3
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.
- 7966696#48869
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.069
- 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 · 863701