Molecule card · MolClass #29524
24823302
24823302: 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
- 24823302Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29524
- InChIKey
- FWTUVJGMKKXNEF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c2ccccc2(NSc1ccccc1[N+](=O)[O-])
- Standard InChI
- InChI=1S/C13H10N2O4S/c16-13(17)9-5-1-2-6-10(9)14-20-12-8-4-3-7-11(12)15(18)19/h1-8,14H,(H,16,17)
- Stored Murcko scaffold
- S(Nc1ccccc1)c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.872
- 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 · 24823302