Molecule card · MolClass #26448
22413135
22413135: 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
- 22413135Antifungal Pump Inhibitors · compound_name22413135Mitochondrial Fusion · compound_name
- MolClass ID
- 26448
- InChIKey
- XSWVBZHBJKXQMC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N2C(=O)C(=NC(=C2Cl)Cl)Cl
- Standard InChI
- InChI=1S/C11H7Cl3N2O/c1-6-2-4-7(5-3-6)16-10(14)8(12)15-9(13)11(16)17/h2-5H,1H3
- Stored Murcko scaffold
- N=1C=CN([CH]C1)c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.33
- 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 · 22413135
Mitochondrial Fusion
Dataset #19 · 22413135