Molecule card · MolClass #38137
4251988
4251988: 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
- 4251988Mitochondrial Fusion · compound_name
- MolClass ID
- 38137
- InChIKey
- XQKIBLLDJIMZII-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)C3N4CCCC4(C(=O)N3(c2ccccn2))
- Standard InChI
- InChI=1S/C19H21N3O3/c1-24-13-8-9-16(25-2)14(12-13)18-21-11-5-6-15(21)19(23)22(18)17-7-3-4-10-20-17/h3-4,7-10,12,15,18H,5-6,11H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1N2[CH]C3N(CCC3)C2c4ccccc4
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.
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
- 54.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.598
- 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 · 4251988