Molecule card · MolClass #43088
24798866
24798866: 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
- 24798866Mitochondrial Fusion · compound_name
- MolClass ID
- 43088
- InChIKey
- XDBPDLVKDWNUPI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC2C(=O)NCCN2(CC1CCCCC1))NC3(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C22H31N3O2/c26-20(24-22(11-12-22)18-9-5-2-6-10-18)15-19-21(27)23-13-14-25(19)16-17-7-3-1-4-8-17/h2,5-6,9-10,17,19H,1,3-4,7-8,11-16H2,(H,23,27)(H,24,26)
- Stored Murcko scaffold
- c1ccc(cc1)C2(N[CH]CC3[CH]NCCN3CC4CCCCC4)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.909
- 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 · 24798866