Molecule card · MolClass #34190
56321322
56321322: 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
- 56321322Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34190
- InChIKey
- QJAHTCPLQMIRJP-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C(=O)c1ccc(cc1)NC(=O)c2ccc(o2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C20H17ClN2O3/c1-23(2)20(25)14-5-9-16(10-6-14)22-19(24)18-12-11-17(26-18)13-3-7-15(21)8-4-13/h3-12H,1-2H3,(H,22,24)
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)[CH]Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.814 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.815
- 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 · 56321322