Molecule card · MolClass #32889
24820791
24820791: 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
- 24820791Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32889
- InChIKey
- NWFOOWBBBGNCKO-UHFFFAOYSA-N
- Canonical SMILES
- CC[n+]4c1ccccc1sc4(C=C2C=CN(CCCS(=O)(=O)[O-])c3ccccc23)
- Standard InChI
- InChI=1S/C22H22N2O3S2/c1-2-24-20-10-5-6-11-21(20)28-22(24)16-17-12-14-23(13-7-15-29(25,26)27)19-9-4-3-8-18(17)19/h3-6,8-12,14,16H,2,7,13,15H2,1H3
- Stored Murcko scaffold
- s1c(C=C2C=CNc3ccccc23)[nH+]c4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.778
- 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 · 24820791