Molecule card · MolClass #51002
17410985
17410985: 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
- 17410985Mitochondrial Fusion · compound_name
- MolClass ID
- 51002
- InChIKey
- KDANUBQYZCPYAK-XNTDXEJSSA-N
- Canonical SMILES
- CCSc2ncc(C=NNc1ccccc1)n2(C)
- Standard InChI
- InChI=1S/C13H16N4S/c1-3-18-13-14-9-12(17(13)2)10-15-16-11-7-5-4-6-8-11/h4-10,16H,3H2,1-2H3/b15-10+
- Stored Murcko scaffold
- n1c[nH]c(c1)C=NNc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.708
- 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 · 17410985