Molecule card · MolClass #40287
14731337
14731337: 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
- 14731337Mitochondrial Fusion · compound_name
- MolClass ID
- 40287
- InChIKey
- COBZYMXFUUBIPL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCC(CC1)c2cc(O)n3nccc3(n2)
- Standard InChI
- InChI=1S/C14H18N4O3/c1-2-21-14(20)17-7-4-10(5-8-17)11-9-13(19)18-12(16-11)3-6-15-18/h3,6,9-10,19H,2,4-5,7-8H2,1H3
- Stored Murcko scaffold
- n1ccc2nc(ccn12)C3CC[N]CC3
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.
- 7968792#48851
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 79.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.618
- 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 · 14731337