Molecule card · MolClass #49273
24814455
24814455: 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
- 24814455Mitochondrial Fusion · compound_name
- MolClass ID
- 49273
- InChIKey
- LYNVEYMASBBPOJ-XGXACIPPSA-N
- Canonical SMILES
- CCC4=NN3C(=N)C(=Cc1cccn1c2ccc(C)cc2(C))C(=O)N=C3S4
- Standard InChI
- InChI=1S/C20H19N5OS/c1-4-17-23-25-18(21)15(19(26)22-20(25)27-17)11-14-6-5-9-24(14)16-8-7-12(2)10-13(16)3/h5-11,21H,4H2,1-3H3/b15-11+,21-18?
- Stored Murcko scaffold
- N=1[CH]C(=Cc2cccn2-c3ccccc3)[CH]N4N=CSC14
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.256
- 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 · 24814455