Molecule card · MolClass #52336
862137
862137: 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
- 862137Mitochondrial Fusion · compound_name
- MolClass ID
- 52336
- InChIKey
- TWBAASVHUKEXDS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CCN(CC2)c4nc(C)nc3c5ccccc5(oc34)
- Standard InChI
- InChI=1S/C22H22N4O2/c1-15-23-20-16-7-3-5-9-18(16)28-21(20)22(24-15)26-13-11-25(12-14-26)17-8-4-6-10-19(17)27-2/h3-10H,11-14H2,1-2H3
- Stored Murcko scaffold
- n1cnc(c2oc3ccccc3c12)N4CCN(c5ccccc5)CC4
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.
- 862978#52332
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.435
- 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.
Mitochondrial Fusion
Dataset #19 · 862137