Molecule card · MolClass #35838
856702
856702: 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
- 856702Mitochondrial Fusion · compound_name
- MolClass ID
- 35838
- InChIKey
- LNCALHDSJMAMRU-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1C2=CSC3=NCCN23)Br
- Standard InChI
- InChI=1S/C11H9BrN2OS/c12-7-1-2-10(15)8(5-7)9-6-16-11-13-3-4-14(9)11/h1-2,5-6,15H,3-4H2
- Stored Murcko scaffold
- N1=C2SC=C(c3ccccc3)N2CC1
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.
- 4243214#36085
- 14740652#36236
- 858258#36454
- 24789713#36674
- Br.Cc1cc(ccc1Cl)C1=CSC2=NCCN21#154203
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.172 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.485
- 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 · 856702