Molecule card · MolClass #34406
49649378
49649378: 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
- 49649378Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34406
- InChIKey
- ACBYPCKIUCQSGR-VMPITWQZSA-N
- Canonical SMILES
- C[n+]2ccccc2(C=Cc1ccc(cc1)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H13N2O2/c1-15-11-3-2-4-13(15)8-5-12-6-9-14(10-7-12)16(17)18/h2-11H,1H3/q+1/b8-5+
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2cccc[nH+]2
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
- 0
- 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
- 47.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.604
- 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 · 49649378