Molecule card · MolClass #34217
51087929
51087929: 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
- 51087929Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34217
- InChIKey
- FVJVZKRVTOCVQA-DUXPYHPUSA-N
- Canonical SMILES
- COc2cc(C=CC(=O)c1ccc(o1)[N+](=O)[O-])ccc2(O)
- Standard InChI
- InChI=1S/C14H11NO6/c1-20-13-8-9(3-5-11(13)17)2-4-10(16)12-6-7-14(21-12)15(18)19/h2-8,17H,1H3/b4-2+
- Stored Murcko scaffold
- o1cccc1[CH]C=Cc2ccccc2
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.
- 1918584#13200
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 102.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.853
- 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 · 51087929