Molecule card · MolClass #32519
56316377
56316377: 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
- 56316377Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32519
- InChIKey
- JJJUSQALETZQLL-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)C(C)OC(=O)C1=COCCO1)c2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C16H17Cl2NO5/c1-9(12-4-3-11(17)7-13(12)18)19-15(20)10(2)24-16(21)14-8-22-5-6-23-14/h3-4,7-10H,5-6H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- O([CH]C=1OCCOC1)C[CH]NCc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.725
- 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 · 56316377