Molecule card · MolClass #27282
17433746
17433746: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17433746Antifungal Pump Inhibitors · compound_name17433746Mitochondrial Fusion · compound_name
- MolClass ID
- 27282
- InChIKey
- BVNURZFNVCUFJC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1[N+](=O)[O-])NC2OC(CO)C(O)C2(O)
- Standard InChI
- InChI=1S/C12H16N2O6/c1-6-2-3-7(4-8(6)14(18)19)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3
- Stored Murcko scaffold
- O1CCCC1Nc2ccccc2
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.
- 111955-14-7#7714
- 17508176#38283
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.831
- 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 · 17433746
Mitochondrial Fusion
Dataset #19 · 17433746