Molecule card · MolClass #31572
51087838
51087838: 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
- 51087838Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31572
- InChIKey
- UVEUUBHDZLUENN-UHFFFAOYSA-N
- Canonical SMILES
- O=S3OC(c1ccccc1)c2cc(ccc23)Cl
- Standard InChI
- InChI=1S/C13H9ClO2S/c14-10-6-7-12-11(8-10)13(16-17(12)15)9-4-2-1-3-5-9/h1-8,13H
- Stored Murcko scaffold
- O1Sc2ccccc2C1c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.729 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.144
- 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 · 51087838