Molecule card · MolClass #32971
49645797
49645797: 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
- 49645797Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32971
- InChIKey
- OLOKNKPBDYDKDH-UHFFFAOYSA-N
- Canonical SMILES
- N#CSC(c1ccccc1)c2nc3ccccc3(nc2(O))
- Standard InChI
- InChI=1S/C16H11N3OS/c17-10-21-15(11-6-2-1-3-7-11)14-16(20)19-13-9-5-4-8-12(13)18-14/h1-9,15H,(H,19,20)
- Stored Murcko scaffold
- n1cc(nc2ccccc12)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.833
- 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 · 49645797