Molecule card · MolClass #15710
1934456
1934456: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14724067Antifungal Pump Inhibitors · compound_name14724067Mitochondrial Fusion · compound_name
- MolClass ID
- 15710
- InChIKey
- AFAYPICZDGXMBY-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c2ccc3nnc(c1c(cccc1Cl)Cl)n3(c2)
- Standard InChI
- InChI=1S/C13H6Cl2F3N3/c14-8-2-1-3-9(15)11(8)12-20-19-10-5-4-7(6-21(10)12)13(16,17)18/h1-6H
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.108 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.76
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1934456
Antifungal Pump Inhibitors
Dataset #18 · 14724067
Mitochondrial Fusion
Dataset #19 · 14724067