Molecule card · MolClass #25738
51087907
51087907: 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
- 51087907Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25738
- InChIKey
- AWJZKOWFWWMQML-UHFFFAOYSA-O
- Canonical SMILES
- Oc1ccc[n+]c1SCc2ccccc2
- Standard InChI
- InChI=1S/C12H11NOS/c14-11-7-4-8-13-12(11)15-9-10-5-2-1-3-6-10/h1-8,14H,9H2/p+1
- Stored Murcko scaffold
- S(c1cccc[nH+]1)Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.107
- 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 · 51087907