Molecule card · MolClass #38775
24822186
24822186: 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
- 24822186Mitochondrial Fusion · compound_name
- MolClass ID
- 38775
- InChIKey
- VULNYHNADFBAGI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C4=NOC3COC1(CCN(CC1)c2ncccn2)OCC34
- Standard InChI
- InChI=1S/C17H22N4O5/c1-2-23-15(22)14-12-10-24-17(25-11-13(12)26-20-14)4-8-21(9-5-17)16-18-6-3-7-19-16/h3,6-7,12-13H,2,4-5,8-11H2,1H3
- Stored Murcko scaffold
- N=1OC2COC3(OCC2C1)CCN(c4ncccn4)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.
- 24824833#30250
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 95.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.343
- 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 · 24822186