Molecule card · MolClass #52455
852372
852372: 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
- 852372Mitochondrial Fusion · compound_name
- MolClass ID
- 52455
- InChIKey
- GPCXDHRYTRUPHE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(c2nnnn2(C1CCCC1))N4C(C)Cc3ccccc34
- Standard InChI
- InChI=1S/C19H27N5/c1-13(2)18(19-20-21-22-24(19)16-9-5-6-10-16)23-14(3)12-15-8-4-7-11-17(15)23/h4,7-8,11,13-14,16,18H,5-6,9-10,12H2,1-3H3
- Stored Murcko scaffold
- n1nc(n(n1)C2CCCC2)CN3c4ccccc4CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.005
- 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 · 852372