Molecule card · MolClass #39337
22414982
22414982: 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
- 22414982Mitochondrial Fusion · compound_name
- MolClass ID
- 39337
- InChIKey
- KCDALZHGHWBPNN-WQLSENKSSA-N
- Canonical SMILES
- COCCn2c(C)cc(C=C1NC(N(C)C1(=O))=S)c2(C)
- Standard InChI
- InChI=1S/C14H19N3O2S/c1-9-7-11(10(2)17(9)5-6-19-4)8-12-13(18)16(3)14(20)15-12/h7-8H,5-6H2,1-4H3,(H,15,20)/b12-8-
- Stored Murcko scaffold
- [N]1[CH]NC([CH]1)=Cc2cc[nH]c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.842
- 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 · 22414982