Molecule card · MolClass #47884
24837163
24837163: 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
- 24837163Mitochondrial Fusion · compound_name
- MolClass ID
- 47884
- InChIKey
- TWZWSYQVQPXASP-FRIACSJHSA-N
- Canonical SMILES
- CCN=C2N(N=Cc1cc(c(O)c(c1)Br)Br)C(C)=CS2
- Standard InChI
- InChI=1S/C13H13Br2N3OS/c1-3-16-13-18(8(2)7-20-13)17-6-9-4-10(14)12(19)11(15)5-9/h4-7,19H,3H2,1-2H3/b16-13-,17-6+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]SC=C2
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.
- 3714857#26434
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.135 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.823
- 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 · 24837163