Molecule card · MolClass #29934
24804559
24804559: 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
- 24804559Antifungal Pump Inhibitors · compound_name24804559Mitochondrial Fusion · compound_name
- MolClass ID
- 29934
- InChIKey
- HNSQKDSAPZUOBX-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(C=O)cc2(Oc1nc(ncc1(F))Cl)
- Standard InChI
- InChI=1S/C12H8ClFN2O3/c1-18-9-3-2-7(6-17)4-10(9)19-11-8(14)5-15-12(13)16-11/h2-6H,1H3
- Stored Murcko scaffold
- n1cnc(Oc2ccccc2)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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.655 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.153
- 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 · 24804559
Mitochondrial Fusion
Dataset #19 · 24804559