Molecule card · MolClass #48142
22400920
22400920: 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
- 22400920Mitochondrial Fusion · compound_name
- MolClass ID
- 48142
- InChIKey
- UCJKCXDLQQDKIC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cccc3c(O)c(C(=O)c1ccc(cc1)Cl)c(nc23)C(=O)OC
- Standard InChI
- InChI=1S/C21H16ClNO6/c1-3-29-20(26)14-6-4-5-13-16(14)23-17(21(27)28-2)15(19(13)25)18(24)11-7-9-12(22)10-8-11/h4-10H,3H2,1-2H3,(H,23,25)
- Stored Murcko scaffold
- n1cc([CH]c2ccccc2)cc3ccccc13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.809 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.708
- 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 · 22400920