Molecule card · MolClass #28976
22404696
22404696: 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
- 22404696Antifungal Pump Inhibitors · compound_name22404696Mitochondrial Fusion · compound_name
- MolClass ID
- 28976
- InChIKey
- XOWRCCATGMNSBF-IZZDOVSWSA-N
- Canonical SMILES
- CC(C)N=C(C)C1=C(O)OC(C)C1(=O)
- Standard InChI
- InChI=1S/C10H15NO3/c1-5(2)11-6(3)8-9(12)7(4)14-10(8)13/h5,7,13H,1-4H3/b11-6+
- Stored Murcko scaffold
- O1C=C[CH]C1
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.
- 19322-27-1#3776
- 134-03-2#6472
- 137-66-6#6490
- 56463574#26974
- 22407085#36244
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 58.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 197.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.484
- 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 · 22404696
Mitochondrial Fusion
Dataset #19 · 22404696