Molecule card · MolClass #28450
17414082
17414082: 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
- 17414082Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28450
- InChIKey
- QVXQPBAHPIMYGR-XYRFXFQBSA-N
- Canonical SMILES
- OC(=CC=Nc1cccc(c1)[N+](=O)[O-])c2ccco2
- Standard InChI
- InChI=1S/C13H10N2O4/c16-12(13-5-2-8-19-13)6-7-14-10-3-1-4-11(9-10)15(17)18/h1-9,16H/b12-6+,14-7+
- Stored Murcko scaffold
- N(=CC=Cc1occc1)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.159
- 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 · 17414082