Molecule card · MolClass #51659
14732749
14732749: 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
- 14732749Mitochondrial Fusion · compound_name
- MolClass ID
- 51659
- InChIKey
- ILTDMXMXERGEPX-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2ncc(C(=O)OCC)c(c2(c1))N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C24H27N3O3/c1-3-29-19-10-11-22-20(16-19)23(21(17-25-22)24(28)30-4-2)27-14-12-26(13-15-27)18-8-6-5-7-9-18/h5-11,16-17H,3-4,12-15H2,1-2H3
- Stored Murcko scaffold
- n1ccc(c2ccccc12)N3CCN(c4ccccc4)CC3
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.
- 14734255#51605
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
- 54.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.082
- 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 · 14732749