Molecule card · MolClass #34060
24823493
24823493: 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
- 24823493Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34060
- InChIKey
- OMVJAPSFOCQRGK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NNc2nnc(C)c(O)n2
- Standard InChI
- InChI=1S/C11H13N5O3S/c1-7-3-5-9(6-4-7)20(18,19)16-15-11-12-10(17)8(2)13-14-11/h3-6,16H,1-2H3,(H2,12,14,15,17)
- Stored Murcko scaffold
- n1nc(ncc1)NNSc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.876
- 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 · 24823493