Molecule card · MolClass #46899
24819783
24819783: 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
- 24819783Mitochondrial Fusion · compound_name
- MolClass ID
- 46899
- InChIKey
- JDZZUKXOZDESKG-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc3nnc(COC=1C=CC(=O)N(N=1)c2ccccc2)n3(CC)
- Standard InChI
- InChI=1S/C18H19N5O2S/c1-3-12-26-18-20-19-15(22(18)4-2)13-25-16-10-11-17(24)23(21-16)14-8-6-5-7-9-14/h3,5-11H,1,4,12-13H2,2H3
- Stored Murcko scaffold
- n1nc([nH]c1)COC2=NN([CH]C=C2)c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.58
- 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 · 24819783