Molecule card · MolClass #27605
852091
852091: 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
- 852091Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27605
- InChIKey
- PMPNTJQPLDGDLF-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C(C(=O)Nc1ncccc1(O))=C(O)c2ccccc23
- Standard InChI
- InChI=1S/C16H13N3O4/c1-19-10-6-3-2-5-9(10)13(21)12(16(19)23)15(22)18-14-11(20)7-4-8-17-14/h2-8,20-21H,1H3,(H,17,18,22)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2cnc3ccccc3c2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.121
- 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 · 852091