Molecule card · MolClass #32270
857669
857669: 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
- 857669Antifungal Pump Inhibitors · compound_name857669Mitochondrial Fusion · compound_name
- MolClass ID
- 32270
- InChIKey
- ZJKDSJQSAHGPTC-FOCLMDBBSA-N
- Canonical SMILES
- COc3ccccc3(CC2C(=NO)C1CCN2(CC1))
- Standard InChI
- InChI=1S/C15H20N2O2/c1-19-14-5-3-2-4-12(14)10-13-15(16-18)11-6-8-17(13)9-7-11/h2-5,11,13,18H,6-10H2,1H3/b16-15+
- Stored Murcko scaffold
- c1ccc(cc1)CC2[CH]C3CCN2CC3
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.
- 14741925#42050
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.835
- 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 · 857669
Mitochondrial Fusion
Dataset #19 · 857669