Molecule card · MolClass #25624
22413312
22413312: 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
- 22413312Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25624
- InChIKey
- MOAQJDAITNSVBU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)n2n[n+]([O-])c1ccccc12
- Standard InChI
- InChI=1S/C9H9N3O3/c1-2-15-9(13)11-7-5-3-4-6-8(7)12(14)10-11/h3-6H,2H2,1H3
- Stored Murcko scaffold
- N=1[N]c2ccccc2[NH+]1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.828
- 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 · 22413312