Molecule card · MolClass #37716
17511486
17511486: 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
- 17511486Mitochondrial Fusion · compound_name
- MolClass ID
- 37716
- InChIKey
- DFTMXJXTFQTNLK-UHFFFAOYSA-N
- Canonical SMILES
- N=C(N)SCc2nc1ccccn1c2Br
- Standard InChI
- InChI=1S/C9H9BrN4S/c10-8-6(5-15-9(11)12)13-7-3-1-2-4-14(7)8/h1-4H,5H2,(H3,11,12)
- Stored Murcko scaffold
- n1ccn2ccccc12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.165 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.674
- 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 · 17511486