Molecule card · MolClass #27778
22416412
22416412: 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
- 22416412Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27778
- InChIKey
- UZIBEUAZXWUBHA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nc3nccc(c1ccccc1)n3(n2))C(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C13H8Cl3N5O/c14-13(15,16)10(22)18-11-19-12-17-7-6-9(21(12)20-11)8-4-2-1-3-5-8/h1-7H,(H,18,20,22)
- Stored Murcko scaffold
- n1cnn2c1nccc2-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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.595 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.558
- 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 · 22416412