Molecule card · MolClass #39366
14742418
14742418: 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
- 14742418Mitochondrial Fusion · compound_name
- MolClass ID
- 39366
- InChIKey
- BJZOVPLVGKMJJW-UHFFFAOYSA-N
- Canonical SMILES
- CCCCSC2(N=C(N)C1(C#N)(C(NC(C)=C(C)C12(C#N))c3ccccc3))SCCCC
- Standard InChI
- InChI=1S/C25H33N5S2/c1-5-7-14-31-25(32-15-8-6-2)24(17-27)18(3)19(4)29-21(20-12-10-9-11-13-20)23(24,16-26)22(28)30-25/h9-13,21,29H,5-8,14-15H2,1-4H3,(H2,28,30)
- Stored Murcko scaffold
- N1=CC2C(C=CNC2c3ccccc3)C1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 467.696 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.351
- 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 · 14742418