Molecule card · MolClass #34788
22416882
22416882: 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
- 22416882Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34788
- InChIKey
- FLYHQZCSCPHIJO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))N(CC(=O)Nc2cccc(c2(C))[N+](=O)[O-])S(C)(=O)=O
- Standard InChI
- InChI=1S/C18H21N3O7S/c1-12-14(6-5-7-15(12)21(23)24)19-18(22)11-20(29(4,25)26)13-8-9-16(27-2)17(10-13)28-3/h5-10H,11H2,1-4H3,(H,19,22)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CNc2ccccc2
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.
- 17516697#34952
- 22410334#49964
- 7977407#51945
- 3716494#52239
- COc1ccc(Cl)cc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O#152341
- Cc1cccc(C)c1N(CC(=O)Nc1cccc(Br)c1)S(C)(=O)=O#152351
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.243
- 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 · 22416882