Molecule card · MolClass #26058
56316792
56316792: 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
- 56316792Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26058
- InChIKey
- AKMOLCBNXCXVLO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c1ccccc1[n+]([O-])n2(CCO)
- Standard InChI
- InChI=1S/C12H14N2O4/c1-2-18-12(16)11-9-5-3-4-6-10(9)14(17)13(11)7-8-15/h3-6,15H,2,7-8H2,1H3
- Stored Murcko scaffold
- c1ccc2[nH+][nH]cc2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.03
- 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 · 56316792