Molecule card · MolClass #27409
22413213
22413213: 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
- 22413213Antifungal Pump Inhibitors · compound_name22413213Mitochondrial Fusion · compound_name
- MolClass ID
- 27409
- InChIKey
- KFANVSGJXBBUTE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CONC1(=O))OCC(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C6H7Cl3N2O4/c7-6(8,9)2-14-5(13)10-3-1-15-11-4(3)12/h3H,1-2H2,(H,10,13)(H,11,12)
- Stored Murcko scaffold
- O1N[CH]CC1
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.
- LOPAC 00751#158
- D-cycloserine#1917
- (S)-(-)-Cycloserine#1919
- 22413001#36832
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.368
- 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 · 22413213
Mitochondrial Fusion
Dataset #19 · 22413213