Molecule card · MolClass #27669
49672224
49672224: 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
- 49672224Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27669
- InChIKey
- AOKXKECEFQAIAD-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c3cccc2cccc(C(O)=C1[N+](=O)[O-])c23
- Standard InChI
- InChI=1S/C13H7NO4/c15-12-8-5-1-3-7-4-2-6-9(10(7)8)13(16)11(12)14(17)18/h1-6,15H
- Stored Murcko scaffold
- c1cc2cccc3cccc(c1)c23
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.086
- 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 · 49672224