Molecule card · MolClass #32545
17517012
17517012: 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
- 17517012Antifungal Pump Inhibitors · compound_name17517012Mitochondrial Fusion · compound_name
- MolClass ID
- 32545
- InChIKey
- IYARUZFATOFYOK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Cl)NC(=O)CC3C(=O)OCC2CCCCN23
- Standard InChI
- InChI=1S/C17H21ClN2O4/c1-23-15-6-5-11(8-13(15)18)19-16(21)9-14-17(22)24-10-12-4-2-3-7-20(12)14/h5-6,8,12,14H,2-4,7,9-10H2,1H3,(H,19,21)
- Stored Murcko scaffold
- O1[CH]C(N2CCCCC2C1)C[CH]Nc3ccccc3
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.
- 24826167#40679
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.813 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.993
- 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 · 17517012
Mitochondrial Fusion
Dataset #19 · 17517012