Molecule card · MolClass #41264
17412407
17412407: 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
- 17412407Mitochondrial Fusion · compound_name
- MolClass ID
- 41264
- InChIKey
- NXWHLBUYBDDPIU-WOJGMQOQSA-N
- Canonical SMILES
- CC(=O)C=C2N(c1ccccc1)C(=CS2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C18H14BrNOS/c1-13(21)11-18-20(16-5-3-2-4-6-16)17(12-22-18)14-7-9-15(19)10-8-14/h2-12H,1H3/b18-11+
- Stored Murcko scaffold
- S1C=C(c2ccccc2)N([CH]1)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.
- 2061452#17645
- 17507343#31267
- Cl.COc1ccc(cc1)N1C(=N)SC=C1c1ccc(C)cc1#154445
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 45.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.912
- 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 · 17412407