Molecule card · MolClass #31855
26729808
26729808: 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
- 26729808Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31855
- InChIKey
- IXAHGTLGOBWARC-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)CC(=O)NC=2C(=O)c3ccccc3(OC=2(c1ccccc1))
- Standard InChI
- InChI=1S/C19H17NO4S/c1-2-25(23)12-16(21)20-17-18(22)14-10-6-7-11-15(14)24-19(17)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,21)
- Stored Murcko scaffold
- O1c2ccccc2[CH]C=C1c3ccccc3
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 00653#69
- LOPAC 01016#598
- LOPAC 01061#672
- LOPAC 01047#708
- LOPAC 01176#924
- LOPAC 01174#951
- Acacetin#1354
- Chrysin#1903
- Kaempferol#1905
- 8,2'-DIMETHOXYFLAVONE#2077
- GENKWANIN#2087
- 3,8-DIMETHOXYFLAVONE#2088
- METHOXYVONE#2091
- 4'-METHOXYFLAVONE#2092
- IPRIFLAVONE#2145
- 7,8-DIHYDROXYFLAVONE#2208
- BAICALEIN#2233
- 5,2'-DIMETHOXYFLAVONE#2297
- FISETIN#2336
- 480-19-3#2732
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.906
- 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 · 26729808