Molecule card · MolClass #52162
4248241
4248241: 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
- 4248241Mitochondrial Fusion · compound_name
- MolClass ID
- 52162
- InChIKey
- KOGKLWVBRDGPOX-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2nc(nc(n2)n3ccnc3)N4CCN(CC4)c5ccccc5
- Standard InChI
- InChI=1S/C22H21N7/c1-3-7-18(8-4-1)20-24-21(26-22(25-20)29-12-11-23-17-29)28-15-13-27(14-16-28)19-9-5-2-6-10-19/h1-12,17H,13-16H2
- Stored Murcko scaffold
- n1ccn(c1)-c2nc(nc(n2)N3CCN(c4ccccc4)CC3)-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.454
- 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 · 4248241