Molecule card · MolClass #24517
3341-3865
3341-3865: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3341-3865Compound aggregation · compound_name16952649Mitochondrial Fusion · compound_name
- MolClass ID
- 24517
- InChIKey
- GGVORFBCCDEZHC-UHFFFAOYSA-N
- Canonical SMILES
- OCCN1CCN(CC1)CC=2OC(CO)=CC(=O)C=2(O)
- Standard InChI
- InChI=1S/C13H20N2O5/c16-6-5-14-1-3-15(4-2-14)8-12-13(19)11(18)7-10(9-17)20-12/h7,16-17,19H,1-6,8-9H2
- 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.
- 16953148#37242
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.435
- 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.
Compound aggregation
Dataset #16 · 3341-3865
Mitochondrial Fusion
Dataset #19 · 16952649