Molecule card · MolClass #45260
22413519
22413519: 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
- 22413519Mitochondrial Fusion · compound_name
- MolClass ID
- 45260
- InChIKey
- HMLHALZGFGWREU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3NN=C(C(=O)c1ccc(cc1)Br)C3(c2cccc(c2)Br)
- Standard InChI
- InChI=1S/C18H14Br2N2O3/c1-25-18(24)16-14(11-3-2-4-13(20)9-11)15(21-22-16)17(23)10-5-7-12(19)8-6-10/h2-9,14,16,22H,1H3
- Stored Murcko scaffold
- N=1NCC(C1[CH]c2ccccc2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.123 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.34
- 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 · 22413519