Molecule card · MolClass #26880
14723648
14723648: 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
- 14723648Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26880
- InChIKey
- OGRVZGBYHJPTOD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc3c(c(C)c1(C))c2nc(O)cc(O)c2s3
- Standard InChI
- InChI=1S/C13H12N2O2S/c1-5-6(2)10-11-12(8(16)4-9(17)15-11)18-13(10)14-7(5)3/h4H,1-3H3,(H2,15,16,17)
- Stored Murcko scaffold
- n1cccc2c1sc3cccnc32
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.
- 24806390#36263
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.703
- 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 · 14723648