Molecule card · MolClass #29741
851544
851544: 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
- 851544Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29741
- InChIKey
- SMGGMJLZJMWZDS-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)Nc1cccc(c1)C(=O)CC3(O)(C(=O)Nc2ccccc23)
- Standard InChI
- InChI=1S/C18H18N2O5S/c1-2-26(24,25)20-13-7-5-6-12(10-13)16(21)11-18(23)14-8-3-4-9-15(14)19-17(18)22/h3-10,20,23H,2,11H2,1H3,(H,19,22)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]CC2[CH]Nc3ccccc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.287
- 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 · 851544