Molecule card · MolClass #44974
3716073
3716073: 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
- 3716073Mitochondrial Fusion · compound_name
- MolClass ID
- 44974
- InChIKey
- PEKSTCSHJJNYQZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cc3C(C)=CC(=O)Oc3(cc2(OC(=O)C1CCCN1(C(=O)OC(C)(C)C)))
- Standard InChI
- InChI=1S/C22H27NO6/c1-6-14-11-15-13(2)10-19(24)27-18(15)12-17(14)28-20(25)16-8-7-9-23(16)21(26)29-22(3,4)5/h10-12,16H,6-9H2,1-5H3
- Stored Murcko scaffold
- [N]1CCCC1[CH]Oc2ccc3C=C[CH]Oc3c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.035
- 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 · 3716073