Molecule card · MolClass #34057
56317407
56317407: 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
- 56317407Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34057
- InChIKey
- ZZUBCKWEXWUWNR-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCN1C(=O)COC(=O)c2nc(ccc2Cl)Cl
- Standard InChI
- InChI=1S/C12H10Cl2N2O4/c13-7-3-4-8(14)15-11(7)12(19)20-6-10(18)16-5-1-2-9(16)17/h3-4H,1-2,5-6H2
- Stored Murcko scaffold
- n1ccccc1[CH]OC[CH]N2[CH]CCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.125 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.29
- 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 · 56317407