Molecule card · MolClass #34718
24783580
24783580: 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
- 24783580Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34718
- InChIKey
- PUASGXRWQKQFMX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)NCCc2ccccc2
- Standard InChI
- InChI=1S/C18H20N2O5S/c21-17(10-11-18(22)23)20-15-6-8-16(9-7-15)26(24,25)19-13-12-14-4-2-1-3-5-14/h1-9,19H,10-13H2,(H,20,21)(H,22,23)
- Stored Murcko scaffold
- S(NCCc1ccccc1)c2ccccc2
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.
- LOPAC 01249#1075
- 439647#9621
- 3522#21921
- 3529#21928
- 4100#22459
- 4207-4386#24704
- 14733532#51651
- [O-][N+](=O)c1ccc(CC(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)C(O)=O)cc1#154991
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.363
- 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 · 24783580