Molecule card · MolClass #42631
24787083
24787083: 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
- 24787083Mitochondrial Fusion · compound_name
- MolClass ID
- 42631
- InChIKey
- LKBKUNKMKALYEW-FPYGCLRLSA-N
- Canonical SMILES
- O=C(O)COc2c(cc(C=C1NC(=O)NC1(=O))cc2Br)Cl
- Standard InChI
- InChI=1S/C12H8BrClN2O5/c13-6-1-5(3-8-11(19)16-12(20)15-8)2-7(14)10(6)21-4-9(17)18/h1-3H,4H2,(H,17,18)(H2,15,16,19,20)/b8-3+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]N[CH]N2
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.
- 1943731#17907
- 1936162#18171
- 17408582#39056
- 17401935#40866
- Clc1cccc(C=C2NC(=S)NC2=O)c1Cl#153547
- COc1cc(ccc1O)C=C1NC(=O)NC1=O#154362
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.224
- 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 · 24787083