Molecule card · MolClass #48858
24792689
24792689: 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
- 24792689Mitochondrial Fusion · compound_name
- MolClass ID
- 48858
- InChIKey
- GJROVPFMSIPPGY-UHFFFAOYSA-N
- Canonical SMILES
- OC2=CC(=O)N(c1ccccc1)C(=N2)SCC(=O)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C18H13BrN2O3S/c19-13-8-6-12(7-9-13)15(22)11-25-18-20-16(23)10-17(24)21(18)14-4-2-1-3-5-14/h1-10,23H,11H2
- Stored Murcko scaffold
- N=1C=C[CH]N(C1SC[CH]c2ccccc2)c3ccccc3
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
- 5
- 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
- 95.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.461
- 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 · 24792689