Molecule card · MolClass #52185
4243914
4243914: 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
- 4243914Mitochondrial Fusion · compound_name
- MolClass ID
- 52185
- InChIKey
- YOTKGXVAXWZDGD-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)c4nc(CN2CCC(CC2)C(=O)NCCN(CC)c3ccccc3)c(C)o4
- Standard InChI
- InChI=1S/C29H38N4O2/c1-4-23-11-13-25(14-12-23)29-31-27(22(3)35-29)21-32-18-15-24(16-19-32)28(34)30-17-20-33(5-2)26-9-7-6-8-10-26/h6-14,24H,4-5,15-21H2,1-3H3,(H,30,34)
- Stored Murcko scaffold
- n1c(occ1CN2CCC([CH]NCCNc3ccccc3)CC2)-c4ccccc4
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.
- 3239890#10046
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.639 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.167
- 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 · 4243914