Molecule card · MolClass #32667
47194436
47194436: 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
- 47194436Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32667
- InChIKey
- BRLBABVJUBZFID-WXFOFVMLSA-N
- Canonical SMILES
- CC2(C)(CCCC3(C)(C(CS(=O)c1ccccc1)=C(C=O)CCC23))
- Standard InChI
- InChI=1S/C21H28O2S/c1-20(2)12-7-13-21(3)18(16(14-22)10-11-19(20)21)15-24(23)17-8-5-4-6-9-17/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3/t19-,21+,24?/m0/s1
- Stored Murcko scaffold
- S(c1ccccc1)CC2=CCCC3CCCCC23
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.494
- 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 · 47194436