Molecule card · MolClass #26417
4248944
4248944: 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
- 4248944Antifungal Pump Inhibitors · compound_name4248944Mitochondrial Fusion · compound_name
- MolClass ID
- 26417
- InChIKey
- XSBHLWCNFQDDTO-UHFFFAOYSA-N
- Canonical SMILES
- Fc2ccc3NC4=Nc1ccccc1C4(=Nc3(c2))
- Standard InChI
- InChI=1S/C14H8FN3/c15-8-5-6-11-12(7-8)16-13-9-3-1-2-4-10(9)17-14(13)18-11/h1-7H,(H,17,18)
- Stored Murcko scaffold
- N=1c2ccccc2C3=Nc4ccccc4NC13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.681
- 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 · 4248944
Mitochondrial Fusion
Dataset #19 · 4248944