Molecule card · MolClass #38114
4241267
4241267: 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
- 4241267Mitochondrial Fusion · compound_name
- MolClass ID
- 38114
- InChIKey
- HXKGNBCWSGTZND-UHFFFAOYSA-N
- Canonical SMILES
- CC35(C=CC4(CN(Cc1ccccc1)C(=O)C4(C3(C(=O)NC2CC2)))(O5))
- Standard InChI
- InChI=1S/C20H22N2O3/c1-19-9-10-20(25-19)12-22(11-13-5-3-2-4-6-13)18(24)16(20)15(19)17(23)21-14-7-8-14/h2-6,9-10,14-16H,7-8,11-12H2,1H3,(H,21,23)
- Stored Murcko scaffold
- O1C2C=CC13CN([CH]C3C2[CH]NC4CC4)Cc5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.788
- 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 · 4241267