Molecule card · MolClass #37242
16953148
16953148: 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
- 16953148Mitochondrial Fusion · compound_name
- MolClass ID
- 37242
- InChIKey
- AGCXVOZCJYFLJY-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)CC=2OC(CO)=CC(=O)C=2(O)
- Standard InChI
- InChI=1S/C13H20N2O4/c1-2-14-3-5-15(6-4-14)8-12-13(18)11(17)7-10(9-16)19-12/h7,16,18H,2-6,8-9H2,1H3
- Stored Murcko scaffold
- O1C=C[CH]C=C1CN2CCNCC2
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.
- 3341-3865#24517
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.303
- 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 · 16953148