Molecule card · MolClass #51210
17401165
17401165: 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
- 17401165Mitochondrial Fusion · compound_name
- MolClass ID
- 51210
- InChIKey
- LLPLHJIOGDDGTQ-GNVQSUKOSA-N
- Canonical SMILES
- COC(O)=C5C(C)=NC=1CC(C)(C)CC(=O)C=1C5(c4cn(Cc2ccc(cc2)Br)nc4(c3ccccc3))
- Standard InChI
- InChI=1S/C30H30BrN3O3/c1-18-25(29(36)37-4)26(27-23(32-18)14-30(2,3)15-24(27)35)22-17-34(16-19-10-12-21(31)13-11-19)33-28(22)20-8-6-5-7-9-20/h5-13,17,26,36H,14-16H2,1-4H3/b29-25-
- Stored Murcko scaffold
- N1=C[CH]C(c2cn(nc2-c3ccccc3)Cc4ccccc4)C=5[CH]CCCC15
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
- 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
- 76.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 560.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.09
- 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 · 17401165