Molecule card · MolClass #49303
24814992
24814992: 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
- 24814992Mitochondrial Fusion · compound_name
- MolClass ID
- 49303
- InChIKey
- XZMVTHZBIPQEHE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC(N(Cc2ccc(cc2)C(=O)O)Cc3ccc(cc3)Br)=S
- Standard InChI
- InChI=1S/C24H23BrN2O2S/c1-16-3-12-22(13-17(16)2)26-24(30)27(15-19-6-10-21(25)11-7-19)14-18-4-8-20(9-5-18)23(28)29/h3-13H,14-15H2,1-2H3,(H,26,30)(H,28,29)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N(Cc2ccccc2)Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 483.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.961
- 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 · 24814992