Molecule card · MolClass #52025
7968394
7968394: 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
- 7968394Mitochondrial Fusion · compound_name
- MolClass ID
- 52025
- InChIKey
- JFMKBGUOSQCWRR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)c2ccc3nc(c4nncn4(c3(c2)))N5CCCCC5
- Standard InChI
- InChI=1S/C21H19N5O/c27-19(15-7-3-1-4-8-15)16-9-10-17-18(13-16)26-14-22-24-21(26)20(23-17)25-11-5-2-6-12-25/h1,3-4,7-10,13-14H,2,5-6,11-12H2
- Stored Murcko scaffold
- n1nc2c(nc3ccc([CH]c4ccccc4)cc3n2c1)N5CCCCC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.827
- 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 · 7968394