Molecule card · MolClass #28122
17411383
17411383: 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
- 17411383Antifungal Pump Inhibitors · compound_name17411383Mitochondrial Fusion · compound_name
- MolClass ID
- 28122
- InChIKey
- APEDWHXZTRUYGM-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c3cccnc3(Nc1ccccc1N2(CCCF))
- Standard InChI
- InChI=1S/C15H14FN3O/c16-8-4-10-19-13-7-2-1-6-12(13)18-14-11(15(19)20)5-3-9-17-14/h1-3,5-7,9H,4,8,10H2,(H,17,18)
- Stored Murcko scaffold
- n1cccc2[CH][N]c3ccccc3Nc12
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.166
- 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 · 17411383
Mitochondrial Fusion
Dataset #19 · 17411383