Molecule card · MolClass #51716
14729469
14729469: 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
- 14729469Mitochondrial Fusion · compound_name
- MolClass ID
- 51716
- InChIKey
- LKAMDZUYTXTHDM-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)Nc3nc(nnc3(c2ccccc2))c4ccccn4
- Standard InChI
- InChI=1S/C20H21N5/c1-3-9-15(10-4-1)18-20(22-16-11-5-2-6-12-16)23-19(25-24-18)17-13-7-8-14-21-17/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2,(H,22,23,25)
- Stored Murcko scaffold
- n1nc(c(nc1-c2ncccc2)NC3CCCCC3)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.996
- 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 · 14729469