Molecule card · MolClass #46119
14728106
14728106: 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
- 14728106Mitochondrial Fusion · compound_name
- MolClass ID
- 46119
- InChIKey
- AQTFDTWCEUAWPB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CNC4=NC(=C(c2ccc(OC)c(c2)OC)N(c3ccccc3)C4(=O))Cl
- Standard InChI
- InChI=1S/C26H24ClN3O4/c1-32-20-12-9-17(10-13-20)16-28-25-26(31)30(19-7-5-4-6-8-19)23(24(27)29-25)18-11-14-21(33-2)22(15-18)34-3/h4-15H,16H2,1-3H3,(H,28,29)
- Stored Murcko scaffold
- N=1C=C(c2ccccc2)N([CH]C1NCc3ccccc3)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.94 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.224
- 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 · 14728106