Molecule card · MolClass #26490
24812738
24812738: 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
- 24812738Antifungal Pump Inhibitors · compound_name24812738Mitochondrial Fusion · compound_name
- MolClass ID
- 26490
- InChIKey
- QQUQLLZQDUVMLE-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC=1C=C(C)OC(=O)C=1(C(=O)CC)
- Standard InChI
- InChI=1S/C12H17NO3/c1-4-6-13-9-7-8(3)16-12(15)11(9)10(14)5-2/h7,13H,4-6H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C=CC=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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.883
- 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 · 24812738
Mitochondrial Fusion
Dataset #19 · 24812738