Molecule card · MolClass #38955
14725246
14725246: 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
- 14725246Mitochondrial Fusion · compound_name
- MolClass ID
- 38955
- InChIKey
- VJQJDUZQRWXLEL-UHFFFAOYSA-N
- Canonical SMILES
- CCC(CC)C2C(C#N)=C(N)OC=1c3ccccc3(OC(=O)C=12)
- Standard InChI
- InChI=1S/C18H18N2O3/c1-3-10(4-2)14-12(9-19)17(20)23-16-11-7-5-6-8-13(11)22-18(21)15(14)16/h5-8,10,14H,3-4,20H2,1-2H3
- Stored Murcko scaffold
- O1C=CCC=2[CH]Oc3ccccc3C12
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.
- 14725973#33183
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.905
- 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 · 14725246