Molecule card · MolClass #31963
24807265
24807265: 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
- 24807265Antifungal Pump Inhibitors · compound_name24807265Mitochondrial Fusion · compound_name
- MolClass ID
- 31963
- InChIKey
- AMZORTHDRNMFTE-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2ccc(NC1OCC(O)C(O)C1(O))c(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H18N2O7/c1-2-21-7-3-4-8(9(5-7)15(19)20)14-13-12(18)11(17)10(16)6-22-13/h3-5,10-14,16-18H,2,6H2,1H3
- Stored Murcko scaffold
- O1CCCCC1Nc2ccccc2
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.
- 3054-60-2#5517
- 111858-64-1#5708
- 10396-68-6#6446
- 111955-19-2#6738
- 111955-24-9#7233
- 111955-18-1#7817
- 1918401#17099
- 852882#37727
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.801
- 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 · 24807265
Mitochondrial Fusion
Dataset #19 · 24807265