Molecule card · MolClass #46669
14726090
14726090: 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
- 14726090Mitochondrial Fusion · compound_name
- MolClass ID
- 46669
- InChIKey
- DVJCXKBTBXXIKT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C(c2nnnn2C(C)(C)C)N4CCCc3ccccc34
- Standard InChI
- InChI=1S/C22H27N5O/c1-22(2,3)27-21(23-24-25-27)20(17-12-6-8-14-19(17)28-4)26-15-9-11-16-10-5-7-13-18(16)26/h5-8,10,12-14,20H,9,11,15H2,1-4H3
- Stored Murcko scaffold
- n1n[nH]c(n1)C(c2ccccc2)N3c4ccccc4CCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.253
- 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 · 14726090