Molecule card · MolClass #47602
17516602
17516602: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17516602Mitochondrial Fusion · compound_name
- MolClass ID
- 47602
- InChIKey
- SZEZZCJEWYJFKE-UHFFFAOYSA-N
- Canonical SMILES
- CC[N+](C)(CC)CC(O)COCC1COc2ccccc2(O1)
- Standard InChI
- InChI=1S/C17H28NO4/c1-4-18(3,5-2)10-14(19)11-20-12-15-13-21-16-8-6-7-9-17(16)22-15/h6-9,14-15,19H,4-5,10-13H2,1-3H3/q+1
- Stored Murcko scaffold
- O1c2ccccc2OCC1
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.
- guanoxan#1252
- 3213072#11721
- 3214228#11729
- 1204217#16711
- 24827490#43552
- 24790237#47929
- N#CC1COc2ccccc2O1#154604
- Cl.NC(=N)NC(=N)Nc1ccc2OCCOc2c1#154807
- NNC(=S)Nc1ccc2OCCOc2c1#154822
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.057
- 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.
Mitochondrial Fusion
Dataset #19 · 17516602