Molecule card · MolClass #46508
17388412
17388412: 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
- 17388412Mitochondrial Fusion · compound_name
- MolClass ID
- 46508
- InChIKey
- XUIIZICPZVLKMU-AATRIKPKSA-N
- Canonical SMILES
- Cc2nn(Cc1c(cccc1Cl)Cl)c(c2(C=CC(=O)OCC(=O)NCC(F)(F)F))Cl
- Standard InChI
- InChI=1S/C18H15Cl3F3N3O3/c1-10-11(5-6-16(29)30-8-15(28)25-9-18(22,23)24)17(21)27(26-10)7-12-13(19)3-2-4-14(12)20/h2-6H,7-9H2,1H3,(H,25,28)/b6-5+
- Stored Murcko scaffold
- n1cccn1Cc2ccccc2
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.685 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.087
- 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 · 17388412