Molecule card · MolClass #33768
4264918
4264918: 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
- 4264918Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33768
- InChIKey
- OXJCWLLYGNSLBU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)Nc3ncc(O)n3(c2ccc(C)c(c2)Cl)
- Standard InChI
- InChI=1S/C16H16ClN5O/c1-9-4-5-12(7-13(9)17)22-14(23)8-18-16(22)21-15-19-10(2)6-11(3)20-15/h4-8,23H,1-3H3,(H,18,19,20,21)
- Stored Murcko scaffold
- n1cccnc1Nc2nccn2-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.
- 1173743#15436
- 14723152#51907
- CCOc1ccc(cc1)n1c(O)cnc1Nc1nc(C)cc(C)n1#151087
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.785 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.535
- 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 · 4264918