Molecule card · MolClass #33779
4252137
4252137: 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
- 4252137Antifungal Pump Inhibitors · compound_name4252137Mitochondrial Fusion · compound_name
- MolClass ID
- 33779
- InChIKey
- CRUMXUQXUADPES-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC2CC(C)(C)N(OC(=O)c1ccccc1)C(C)(C)C2
- Standard InChI
- InChI=1S/C18H25NO4/c1-13(20)22-15-11-17(2,3)19(18(4,5)12-15)23-16(21)14-9-7-6-8-10-14/h6-10,15H,11-12H2,1-5H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)N2CCCCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.685
- 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 · 4252137
Mitochondrial Fusion
Dataset #19 · 4252137