Molecule card · MolClass #28811
17402067
17402067: 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
- 17402067Antifungal Pump Inhibitors · compound_name17402067Mitochondrial Fusion · compound_name
- MolClass ID
- 28811
- InChIKey
- VPBQAVYHPKINEF-NSIKDUERSA-N
- Canonical SMILES
- Cc2cccc(C=NNc1cnnc(O)c1Cl)c2
- Standard InChI
- InChI=1S/C12H11ClN4O/c1-8-3-2-4-9(5-8)6-14-16-10-7-15-17-12(18)11(10)13/h2-7H,1H3,(H2,16,17,18)/b14-6-
- Stored Murcko scaffold
- n1ncc(cc1)NN=Cc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.695 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.64
- 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 · 17402067
Mitochondrial Fusion
Dataset #19 · 17402067