Molecule card · MolClass #33719
24820006
24820006: 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
- 24820006Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33719
- InChIKey
- LVUIFVWYJDJTSK-UHFFFAOYSA-N
- Canonical SMILES
- O=CNC(n2cnc1c(ncnc12)N3CCOCC3)C(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C12H13Cl3N6O2/c13-12(14,15)11(19-7-22)21-6-18-8-9(16-5-17-10(8)21)20-1-3-23-4-2-20/h5-7,11H,1-4H2,(H,19,22)
- Stored Murcko scaffold
- n1cnc(c2nc[nH]c12)N3CCOCC3
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
- 7
- 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
- 85.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.63 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.987
- 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 · 24820006