Molecule card · MolClass #27675
49729236
49729236: 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
- 49729236Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27675
- InChIKey
- ZBKAJRKKNRDQIK-ONEGZZNKSA-N
- Canonical SMILES
- Cc2ccsc2(C=Cc1nnc(O)c(C#N)c1(C))
- Standard InChI
- InChI=1S/C13H11N3OS/c1-8-5-6-18-12(8)4-3-11-9(2)10(7-14)13(17)16-15-11/h3-6H,1-2H3,(H,16,17)/b4-3+
- Stored Murcko scaffold
- n1nc(ccc1)C=Cc2sccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.755
- 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 · 49729236