Molecule card · MolClass #34230
49818384
49818384: 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
- 49818384Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34230
- InChIKey
- NGDXMKXLOJYVBW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccc(nc1)Cl)NC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C15H11ClN2O4/c16-12-7-6-11(8-17-12)15(21)22-9-13(19)18-14(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19,20)
- Stored Murcko scaffold
- n1cccc(c1)[CH]OC[CH]N[CH]c2ccccc2
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
- 85.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.712 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.756
- 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 · 49818384