Molecule card · MolClass #52466
851046
851046: 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
- 851046Mitochondrial Fusion · compound_name
- MolClass ID
- 52466
- InChIKey
- DXXJMHKBQYKSBP-UHFFFAOYSA-N
- Canonical SMILES
- OC1CCCN(C1)c3c5CCCc5(nc2cc(nn23)c4cccc(c4)Cl)
- Standard InChI
- InChI=1S/C20H21ClN4O/c21-14-5-1-4-13(10-14)18-11-19-22-17-8-2-7-16(17)20(25(19)23-18)24-9-3-6-15(26)12-24/h1,4-5,10-11,15,26H,2-3,6-9,12H2
- Stored Murcko scaffold
- n1c2cc(nn2c(c3c1CCC3)N4CCCCC4)-c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.861 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.259
- 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 · 851046