Molecule card · MolClass #31094
22405600
22405600: 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
- 22405600Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31094
- InChIKey
- PUQZSZICVSDDOS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(C(=O)c1ccc(cc1[N+](=O)[O-])Cl)c3ccccn3(c2(CCC#N))
- Standard InChI
- InChI=1S/C19H14ClN3O3/c1-12-15(6-4-9-21)22-10-3-2-5-16(22)18(12)19(24)14-8-7-13(20)11-17(14)23(25)26/h2-3,5,7-8,10-11H,4,6H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccn3ccccc23
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.786 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.429
- 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 · 22405600