Molecule card · MolClass #43914
857010
857010: 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
- 857010Mitochondrial Fusion · compound_name
- MolClass ID
- 43914
- InChIKey
- PCTANOUGUNMRIG-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CC=3OC(N)=C(C#N)C(c2ccc1OCOc1c2Cl)C=3(C(=O)OC)
- Standard InChI
- InChI=1S/C18H15ClN2O7/c1-24-12(22)5-11-14(18(23)25-2)13(9(6-20)17(21)28-11)8-3-4-10-16(15(8)19)27-7-26-10/h3-4,13H,5,7,21H2,1-2H3
- Stored Murcko scaffold
- O1C=CC(C=C1)c2ccc3OCOc3c2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.775 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.304
- 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 · 857010