Molecule card · MolClass #33743
24822789
24822789: 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
- 24822789Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33743
- InChIKey
- SYQJHWKHJNZWMU-UHFFFAOYSA-N
- Canonical SMILES
- NNc3cc(cc2c3(C(=O)N(Cc1ccccc1)S2(=O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H12N4O4S/c15-16-11-6-10(18(20)21)7-12-13(11)14(19)17(23(12)22)8-9-4-2-1-3-5-9/h1-7,16H,8,15H2
- Stored Murcko scaffold
- S1c2ccccc2[CH]N1Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.142
- 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 · 24822789