Molecule card · MolClass #31104
24799466
24799466: 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
- 24799466Antifungal Pump Inhibitors · compound_name24799466Mitochondrial Fusion · compound_name
- MolClass ID
- 31104
- InChIKey
- VAKJPVFXUPDVBX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(F)c1)c3nn(cc3(CN2CCCO2))c4ccccc4
- Standard InChI
- InChI=1S/C20H20FN3O2/c1-25-17-8-9-18(19(21)12-17)20-15(13-23-10-5-11-26-23)14-24(22-20)16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3
- Stored Murcko scaffold
- n1c(-c2ccccc2)c(cn1-c3ccccc3)CN4OCCC4
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.
- 24800502#48641
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.658
- 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 · 24799466
Mitochondrial Fusion
Dataset #19 · 24799466