Molecule card · MolClass #32053
49737236
49737236: 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
- 49737236Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32053
- InChIKey
- QFDIQWXGAMPCIP-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)c4c2ccccc2sc4(C3=CCCCC3)
- Standard InChI
- InChI=1S/C20H18OS/c21-16-12-10-14(11-13-16)19-17-8-4-5-9-18(17)22-20(19)15-6-2-1-3-7-15/h4-6,8-13,21H,1-3,7H2
- Stored Murcko scaffold
- s1c2ccccc2c(-c3ccccc3)c1C4=CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.682
- 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 · 49737236