Molecule card · MolClass #33680
24815767
24815767: 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
- 24815767Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33680
- InChIKey
- PQNQHNUUNXUQJI-UHFFFAOYSA-N
- Canonical SMILES
- CCCS(=O)(=O)Nc1cccc(c1)c2ccc3nnc(C)n3(n2)
- Standard InChI
- InChI=1S/C15H17N5O2S/c1-3-9-23(21,22)19-13-6-4-5-12(10-13)14-7-8-15-17-16-11(2)20(15)18-14/h4-8,10,19H,3,9H2,1-2H3
- Stored Murcko scaffold
- n1nc2ccc(nn2c1)-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.166
- 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 · 24815767