Molecule card · MolClass #42023
858054
858054: 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
- 858054Mitochondrial Fusion · compound_name
- MolClass ID
- 42023
- InChIKey
- WMTMXUWRLUWLAX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CN(OC1(C(=O)OCC))c2cc3c(cc2(F))C(=O)C(=CN3(CC))C(=O)O
- Standard InChI
- InChI=1S/C21H23FN2O8/c1-4-23-9-12(19(26)27)17(25)11-7-14(22)16(8-15(11)23)24-10-13(20(28)30-5-2)18(32-24)21(29)31-6-3/h7-9,13,18H,4-6,10H2,1-3H3,(H,26,27)
- Stored Murcko scaffold
- O1N(c2ccc3[CH]C=CNc3c2)CCC1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.355
- 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 · 858054