Molecule card · MolClass #43471
14730502
14730502: 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
- 14730502Mitochondrial Fusion · compound_name
- MolClass ID
- 43471
- InChIKey
- LXBQQTYUJSCMQJ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N1CCn2c3ccccc3(nc12)
- Standard InChI
- InChI=1S/C12H13N3O/c1-2-11(16)15-8-7-14-10-6-4-3-5-9(10)13-12(14)15/h3-6H,2,7-8H2,1H3
- Stored Murcko scaffold
- n1c2[N]CCn2c3ccccc13
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.
- 2063127#15544
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.552
- 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 · 14730502