Molecule card · MolClass #26744
24790249
24790249: 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
- 24790249Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26744
- InChIKey
- PVZLLBHIXDSOIG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1n2c(nnc2S)c3ccc(O)nn3
- Standard InChI
- InChI=1S/C13H11N5OS/c1-8-4-2-3-5-10(8)18-12(16-17-13(18)20)9-6-7-11(19)15-14-9/h2-7H,1H3,(H,15,19)(H,17,20)
- Stored Murcko scaffold
- n1nc(ccc1)-c2nncn2-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.
- 24792364#45687
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.815
- 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 · 24790249