Molecule card · MolClass #28251
858779
858779: 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
- 858779Antifungal Pump Inhibitors · compound_name858779Mitochondrial Fusion · compound_name
- MolClass ID
- 28251
- InChIKey
- KEKXZHWWNWDHNT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc4c(c1)C3(C)(CC(C)(C)N4(C(=O)N3(c2ccccc2)))
- Standard InChI
- InChI=1S/C20H22N2O2/c1-19(2)13-20(3)16-12-15(24-4)10-11-17(16)22(19)18(23)21(20)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N3c4ccccc4C2CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.607
- 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 · 858779
Mitochondrial Fusion
Dataset #19 · 858779