Molecule card · MolClass #51335
16953588
16953588: 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
- 16953588Mitochondrial Fusion · compound_name
- MolClass ID
- 51335
- InChIKey
- CKTLEGBRDQGLJY-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(C)c1ccc(cc1)Oc2ccc(cc2)NC(=O)COC(=O)C3=COCCO3
- Standard InChI
- InChI=1S/C24H27NO6/c1-4-24(2,3)17-5-9-19(10-6-17)31-20-11-7-18(8-12-20)25-22(26)16-30-23(27)21-15-28-13-14-29-21/h5-12,15H,4,13-14,16H2,1-3H3,(H,25,26)
- Stored Murcko scaffold
- O([CH]C=1OCCOC1)C[CH]Nc2ccc(Oc3ccccc3)cc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.152
- 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 · 16953588