Molecule card · MolClass #27591
17402961
17402961: 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
- 17402961Antifungal Pump Inhibitors · compound_name17402961Mitochondrial Fusion · compound_name
- MolClass ID
- 27591
- InChIKey
- MGXISVGXEQQNHU-DENHBWNVSA-N
- Canonical SMILES
- Cn2nc(c(C=NOCc1c(cccc1Cl)Cl)c2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C13H9Cl3F3N3O/c1-22-12(16)7(11(21-22)13(17,18)19)5-20-23-6-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3/b20-5+
- Stored Murcko scaffold
- N(OCc1ccccc1)=Cc2cn[nH]c2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.585 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.515
- 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 · 17402961
Mitochondrial Fusion
Dataset #19 · 17402961