Molecule card · MolClass #28149
24822319
24822319: 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
- 24822319Antifungal Pump Inhibitors · compound_name24822319Mitochondrial Fusion · compound_name
- MolClass ID
- 28149
- InChIKey
- FOPPSMAMRPSTSJ-UHFFFAOYSA-N
- Canonical SMILES
- CN(c1ncc(cc1Cl)C(F)(F)F)N3C(=O)C4ONC2(C(=O)CC(C)(C)CC2(=O))C4(C3(=O))
- Standard InChI
- InChI=1S/C19H18ClF3N4O5/c1-17(2)5-10(28)18(11(29)6-17)12-13(32-25-18)16(31)27(15(12)30)26(3)14-9(20)4-8(7-24-14)19(21,22)23/h4,7,12-13,25H,5-6H2,1-3H3
- Stored Murcko scaffold
- n1ccccc1NN2[CH]C3ONC4([CH]CCC[CH]4)C3[CH]2
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
- 7
- 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
- 108.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.819 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.913
- 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 · 24822319
Mitochondrial Fusion
Dataset #19 · 24822319