Molecule card · MolClass #28171
14729819
14729819: 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
- 14729819Antifungal Pump Inhibitors · compound_name14729819Mitochondrial Fusion · compound_name
- MolClass ID
- 28171
- InChIKey
- XESKMVGXAROVLV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cccc(c1)C(F)(F)F)n4cc(c2ccc(nn2)Cl)c3ccccc34
- Standard InChI
- InChI=1S/C20H11ClF3N3O/c21-18-9-8-16(25-26-18)15-11-27(17-7-2-1-6-14(15)17)19(28)12-4-3-5-13(10-12)20(22,23)24/h1-11H
- Stored Murcko scaffold
- n1nc(ccc1)-c2cn([CH]c3ccccc3)c4ccccc24
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.77 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.764
- 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 · 14729819
Mitochondrial Fusion
Dataset #19 · 14729819