Molecule card · MolClass #42178
17406773
17406773: 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
- 17406773Mitochondrial Fusion · compound_name
- MolClass ID
- 42178
- InChIKey
- WTKJFQOPWJARHT-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCO)Cc1csc2cccc(c12)Br
- Standard InChI
- InChI=1S/C13H16BrNOS/c1-2-15(6-7-16)8-10-9-17-12-5-3-4-11(14)13(10)12/h3-5,9,16H,2,6-8H2,1H3
- Stored Murcko scaffold
- s1ccc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 51.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.015
- 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 · 17406773