Molecule card · MolClass #32872
57257553
57257553: 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
- 57257553Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32872
- InChIKey
- ZGEJDKWHEFDLOD-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c1ccc(cc1)Cn4c(C(=O)c2ccc(cc2)Cl)c3ccccc3[n+]4([O-])
- Standard InChI
- InChI=1S/C22H16ClN3O3/c23-17-11-9-15(10-12-17)21(27)20-18-3-1-2-4-19(18)26(29)25(20)13-14-5-7-16(8-6-14)22(24)28/h1-12H,13H2,(H2,24,28)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2c3ccccc3[nH+]n2Cc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.835 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.153
- 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 · 57257553