Molecule card · MolClass #34269
51089109
51089109: 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
- 51089109Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34269
- InChIKey
- PZGXRJQVWZPPGW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)Nc2cccc(c2)c3ccc(nn3)N4CCCC4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H21N5O4S/c1-15-7-8-18(26(27)28)14-20(15)31(29,30)24-17-6-4-5-16(13-17)19-9-10-21(23-22-19)25-11-2-3-12-25/h4-10,13-14,24H,2-3,11-12H2,1H3
- Stored Murcko scaffold
- n1nc(ccc1-c2cccc(c2)NSc3ccccc3)N4CCCC4
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
- 6
- 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
- 126.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.343
- 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 · 51089109