Molecule card · MolClass #43513
4250728
4250728: 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
- 4250728Mitochondrial Fusion · compound_name
- MolClass ID
- 43513
- InChIKey
- BLVXKIHPFDSIPN-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)Cc3cn2c(nnc2s3)c4cccc(c4)Br
- Standard InChI
- InChI=1S/C16H17BrN4S/c17-13-6-4-5-12(9-13)15-18-19-16-21(15)11-14(22-16)10-20-7-2-1-3-8-20/h4-6,9,11H,1-3,7-8,10H2
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3cc(sc13)CN4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.067
- 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 · 4250728