Molecule card · MolClass #27159
24779515
24779515: 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
- 24779515Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27159
- InChIKey
- NZHKTPOMUKMKPW-UHFFFAOYSA-N
- Canonical SMILES
- NN2C(=O)C=NN=C2(Nc1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C9H8ClN5O/c10-6-1-3-7(4-2-6)13-9-14-12-5-8(16)15(9)11/h1-5H,11H2,(H,13,14)
- Stored Murcko scaffold
- n1nc(ncc1)Nc2ccccc2
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
- 6
- 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
- 83.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.646 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.768
- 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 · 24779515