Molecule card · MolClass #34619
24819992
24819992: 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
- 24819992Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34619
- InChIKey
- KSEXGLLXXWGLBX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(C)c(c1[N+](=O)[O-])Sc2ccccc2(N)
- Standard InChI
- InChI=1S/C11H12N4O2S/c1-7-10(15(16)17)11(14(2)13-7)18-9-6-4-3-5-8(9)12/h3-6H,12H2,1-2H3
- Stored Murcko scaffold
- n1ccc(Sc2ccccc2)[nH]1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.383
- 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 · 24819992