Molecule card · MolClass #40285

22400756

22400756: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 22400756Mitochondrial Fusion · compound_name
MolClass ID: 40285
InChIKey: LTZMZVNKGSZTKP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=NNC4(c1ccccc1)(C(=O)N(c2cccc(c2)Br)C(=O)C34)
Standard InChI: InChI=1S/C20H16BrN3O4/c1-2-28-18(26)16-15-17(25)24(14-10-6-9-13(21)11-14)19(27)20(15,23-22-16)12-7-4-3-5-8-12/h3-11,15,23H,2H2,1H3
Stored Murcko scaffold: N1=CC2[CH]N([CH]C2(N1)c3ccccc3)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.

17387667#40369
17505281#40966
22402631#41009
24783632#41820

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 88.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.263 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.138; 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 · 22400756