Molecule card · MolClass #33435
49646648
49646648: 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
- 49646648Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33435
- InChIKey
- PRJAFFSLMQEXNC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)SC2=CC=CC=CC2(=O)
- Standard InChI
- InChI=1S/C15H12O2S/c1-11-7-9-12(10-8-11)15(17)18-14-6-4-2-3-5-13(14)16/h2-10H,1H3
- Stored Murcko scaffold
- S([CH]c1ccccc1)C=2[CH]C=CC=CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.879
- 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 · 49646648