Molecule card · MolClass #34463
49822247
49822247: 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
- 49822247Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34463
- InChIKey
- WDCXUDUWGZVAQD-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(CCOC(=O)c1ccc(N)c(c1)[N+](=O)[O-])cc2
- Standard InChI
- InChI=1S/C16H16N2O5/c1-22-13-5-2-11(3-6-13)8-9-23-16(19)12-4-7-14(17)15(10-12)18(20)21/h2-7,10H,8-9,17H2,1H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)CCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.674
- 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 · 49822247