Molecule card · MolClass #33126
24817004
24817004: 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
- 24817004Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33126
- InChIKey
- YIWYCCIIKSCUQJ-UHFFFAOYSA-N
- Canonical SMILES
- CSc3nc(O)c2c(NC(=O)CC2(c1cccc(c1)Cl))n3
- Standard InChI
- InChI=1S/C14H12ClN3O2S/c1-21-14-17-12-11(13(20)18-14)9(6-10(19)16-12)7-3-2-4-8(15)5-7/h2-5,9H,6H2,1H3,(H2,16,17,18,19,20)
- Stored Murcko scaffold
- n1cnc2N[CH]CC(c3ccccc3)c2c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.784 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.652
- 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 · 24817004