Molecule card · MolClass #39441
24823349
24823349: 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
- 24823349Mitochondrial Fusion · compound_name
- MolClass ID
- 39441
- InChIKey
- URRDNPKWANMTSW-XGICHPGQSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=C3C(=O)n2c4ncc(cc4(nc2S3))Br
- Standard InChI
- InChI=1S/C15H8BrN3O2S/c16-9-6-11-13(17-7-9)19-14(21)12(22-15(19)18-11)5-8-1-3-10(20)4-2-8/h1-7,20H/b12-5-
- Stored Murcko scaffold
- n1cccc2nc3SC(=Cc4ccccc4)[CH]n3c12
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.
- 1939435#14924
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.683
- 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 · 24823349