Molecule card · MolClass #40146
4247624
4247624: 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
- 4247624Mitochondrial Fusion · compound_name
- MolClass ID
- 40146
- InChIKey
- OZTSHWHLUGXROY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(Cc2cncn2(COCc1ccccc1))NC(=O)OC(C)(C)C
- Standard InChI
- InChI=1S/C20H27N3O5/c1-20(2,3)28-19(25)22-17(18(24)26-4)10-16-11-21-13-23(16)14-27-12-15-8-6-5-7-9-15/h5-9,11,13,17H,10,12,14H2,1-4H3,(H,22,25)
- Stored Murcko scaffold
- n1ccn(c1)COCc2ccccc2
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.766
- 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 · 4247624