Molecule card · MolClass #30449
22412921
22412921: 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
- 22412921Antifungal Pump Inhibitors · compound_name22412921Mitochondrial Fusion · compound_name
- MolClass ID
- 30449
- InChIKey
- XXKMNQNUPUQDHY-MHWRWJLKSA-N
- Canonical SMILES
- CC2(C)(OC(C)(C)C(C=Nc1ccccc1)=C2(O))
- Standard InChI
- InChI=1S/C15H19NO2/c1-14(2)12(13(17)15(3,4)18-14)10-16-11-8-6-5-7-9-11/h5-10,17H,1-4H3/b16-10+
- Stored Murcko scaffold
- N(=CC1=CCOC1)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.
- 22412790#45961
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.247
- 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 · 22412921
Mitochondrial Fusion
Dataset #19 · 22412921