Molecule card · MolClass #31139
49645210
49645210: 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
- 49645210Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31139
- InChIKey
- ADZLYWUJKMMMLN-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc(cc(c1ccccc1)c2[N+](=O)[O-])c3cc(O)ccc3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H12N4O5/c18-17-16(21(25)26)12(10-4-2-1-3-5-10)9-14(19-17)13-8-11(22)6-7-15(13)20(23)24/h1-9,22H,(H2,18,19)
- Stored Murcko scaffold
- n1ccc(cc1-c2ccccc2)-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.886
- 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 · 49645210