Molecule card · MolClass #49938
22412280
22412280: 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
- 22412280Mitochondrial Fusion · compound_name
- MolClass ID
- 49938
- InChIKey
- FXEKREULHAMJSA-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn1c(nnc1S)c2cc(CC)sc2
- Standard InChI
- InChI=1S/C12H17N3S2/c1-3-5-6-15-11(13-14-12(15)16)9-7-10(4-2)17-8-9/h7-8H,3-6H2,1-2H3,(H,14,16)
- Stored Murcko scaffold
- n1nc([nH]c1)-c2cscc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.503
- 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 · 22412280