Molecule card · MolClass #34346
49677082
49677082: 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
- 49677082Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34346
- InChIKey
- HNKWNZDAUBPKNC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(N1CCOCC1)N2CCN(CC2)S(=O)(=O)c3cccc(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H20N4O6S/c20-15(17-8-10-25-11-9-17)16-4-6-18(7-5-16)26(23,24)14-3-1-2-13(12-14)19(21)22/h1-3,12H,4-11H2
- Stored Murcko scaffold
- O1CCN([CH]N2CCN(Sc3ccccc3)CC2)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.184
- 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 · 49677082