Molecule card · MolClass #28105
7978247
7978247: 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
- 7978247Antifungal Pump Inhibitors · compound_name7978247Mitochondrial Fusion · compound_name
- MolClass ID
- 28105
- InChIKey
- QPTQEAIAMYAMNI-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)C1=C(CC(C)(C)C(C(=O)OC)C1(=O))NC
- Standard InChI
- InChI=1S/C15H23NO4/c1-6-7-10(17)11-9(16-4)8-15(2,3)12(13(11)18)14(19)20-5/h12,16H,6-8H2,1-5H3
- Stored Murcko scaffold
- C=1[CH]CCCC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.876
- 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 · 7978247
Mitochondrial Fusion
Dataset #19 · 7978247