Molecule card · MolClass #26314
49666857
49666857: 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
- 49666857Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26314
- InChIKey
- UZQOJIYHYMJLLX-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccc2c3(NC(=O)C12(OCC(CO)(CO1)[N+](=O)[O-]))
- Standard InChI
- InChI=1S/C13H14N2O6/c1-8-3-2-4-9-10(8)14-11(17)13(9)20-6-12(5-16,7-21-13)15(18)19/h2-4,16H,5-7H2,1H3,(H,14,17)
- Stored Murcko scaffold
- O1CCCOC12[CH]Nc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.582
- 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 · 49666857