Molecule card · MolClass #46792
17401635
17401635: 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
- 17401635Mitochondrial Fusion · compound_name
- MolClass ID
- 46792
- InChIKey
- VPXKJXAXPXTMDV-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc3nnc2nc4c5ccccc5(CC1(CCCC1)c4(c(O)n23))
- Standard InChI
- InChI=1S/C20H20N4OS/c1-2-11-26-19-23-22-18-21-16-14-8-4-3-7-13(14)12-20(9-5-6-10-20)15(16)17(25)24(18)19/h2-4,7-8,25H,1,5-6,9-12H2
- Stored Murcko scaffold
- n1nc2nc3-c4ccccc4CC5(c3cn2c1)CCCC5
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
- 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
- 88.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.014
- 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 · 17401635