Molecule card · MolClass #27772
49669186
49669186: 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
- 49669186Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27772
- InChIKey
- PZEDTUSCOBZDNT-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(Nc2nc1ccccc1n3cnnc23)c(c4)Cl
- Standard InChI
- InChI=1S/C16H12ClN5/c1-10-6-7-12(11(17)8-10)19-15-16-21-18-9-22(16)14-5-3-2-4-13(14)20-15/h2-9H,1H3,(H,19,20)
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)Nc4ccccc4
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.
- 7969003#29642
- 7968726#43902
- COc1ccc(NC2=Nc3ccccc3n3cnnc32)cc1#151614
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 55.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.351
- 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 · 49669186