Molecule card · MolClass #27145
57264351
57264351: 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
- 57264351Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27145
- InChIKey
- GLHZWNJHZRCEBV-ALKREAHSSA-N
- Canonical SMILES
- CC(=O)CC1CC(C)CC(=O)C1(CCCN=[N+]=[N-])S(=O)(=O)c2ccccc2
- Standard InChI
- InChI=1S/C19H25N3O4S/c1-14-11-16(13-15(2)23)19(18(24)12-14,9-6-10-21-22-20)27(25,26)17-7-4-3-5-8-17/h3-5,7-8,14,16H,6,9-13H2,1-2H3/t14-,16+,19+/m1/s1
- Stored Murcko scaffold
- S(c1ccccc1)C2[CH]CCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.298
- 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 · 57264351