Molecule card · MolClass #30418
49647129
49647129: 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
- 49647129Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30418
- InChIKey
- ZURZVODKCCFGDG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2nc(NCc1ccccc1Cl)n(n2)c3ccccc3
- Standard InChI
- InChI=1S/C17H16ClN5O/c1-12(24)20-16-21-17(19-11-13-7-5-6-10-15(13)18)23(22-16)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H2,19,20,21,22,24)
- Stored Murcko scaffold
- n1cnn(-c2ccccc2)c1NCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.795 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.513
- 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 · 49647129