Molecule card · MolClass #40582
24792156
24792156: 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
- 24792156Mitochondrial Fusion · compound_name
- MolClass ID
- 40582
- InChIKey
- KSXNJXHRROPMSA-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCn1cc(C=O)c(n1)c2cccs2
- Standard InChI
- InChI=1S/C11H9N3OS/c12-4-2-5-14-7-9(8-15)11(13-14)10-3-1-6-16-10/h1,3,6-8H,2,5H2
- Stored Murcko scaffold
- n1[nH]ccc1-c2sccc2
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.
- 2075042#16741
- 26730959#32266
- 3713497#42243
- CSc1n(C)nc(c2sccc2)c1C#N#154568
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.782
- 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 · 24792156