Molecule card · MolClass #48023
24809069
24809069: 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
- 24809069Mitochondrial Fusion · compound_name
- MolClass ID
- 48023
- InChIKey
- XIBMPLRXDCXXOC-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(C(=O)N1c2cccc(c2)Br)N3CCSCC3
- Standard InChI
- InChI=1S/C14H15BrN2O2S/c15-10-2-1-3-11(8-10)17-13(18)9-12(14(17)19)16-4-6-20-7-5-16/h1-3,8,12H,4-7,9H2
- Stored Murcko scaffold
- S1CCN(CC1)C2[CH]N([CH]C2)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.
- 24804330#45938
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.095
- 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 · 24809069