Molecule card · MolClass #31333
26659881
26659881: 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
- 26659881Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31333
- InChIKey
- UOFAEAPNTSBENR-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cccc(c1)S(=O)(=O)[N-]c2nc5ccccc5(nc2[n+]4ccn(Cc3ccccc3)c4)
- Standard InChI
- InChI=1S/C24H18N6O4S/c31-30(32)19-9-6-10-20(15-19)35(33,34)27-23-24(26-22-12-5-4-11-21(22)25-23)29-14-13-28(17-29)16-18-7-2-1-3-8-18/h1-15,17H,16H2
- Stored Murcko scaffold
- n1c([N-]Sc2ccccc2)c(nc3ccccc13)-[n+]4ccn(c4)Cc5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.481
- 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 · 26659881