Molecule card · MolClass #28817
22408310
22408310: 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
- 22408310Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28817
- InChIKey
- JDYAFHQNENWHAB-UHFFFAOYSA-N
- Canonical SMILES
- O=Nc1ccc(cc1)NOC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)18-15-12-8-6-11(14-17)7-9-12/h1-9,15H
- Stored Murcko scaffold
- O([CH]c1ccccc1)Nc2ccccc2
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.
- 22403144#50236
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.058
- 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 · 22408310