Molecule card · MolClass #44079
24796348
24796348: 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
- 24796348Mitochondrial Fusion · compound_name
- MolClass ID
- 44079
- InChIKey
- LMHHPCYJUBLDJT-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc(c(n1)C(=O)NN4C(=O)C5C3C=CC(C2CC23)C5(C4(=O)))Br
- Standard InChI
- InChI=1S/C16H15BrN4O3/c1-20-5-10(17)13(18-20)14(22)19-21-15(23)11-6-2-3-7(9-4-8(6)9)12(11)16(21)24/h2-3,5-9,11-12H,4H2,1H3,(H,19,22)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]NN2[CH]C3C4C=CC(C3[CH]2)C5CC45
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.266
- 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 · 24796348