Molecule card · MolClass #37766

4244907

4244907: 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: 4244907Mitochondrial Fusion · compound_name
MolClass ID: 37766
InChIKey: LFPHFKNYYHMJIF-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)c3c(cn(c1ccccc1(O))c3(c2ccccc2))N(C)C4(=O)
Standard InChI: InChI=1S/C20H17N3O3/c1-21-15-12-23(14-10-6-7-11-16(14)24)18(13-8-4-3-5-9-13)17(15)19(25)22(2)20(21)26/h3-12,24H,1-2H3
Stored Murcko scaffold: n1cnc2cn(-c3ccccc3)c(-c4ccccc4)c2c1

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.

26658840#31682
863210#37483
851194#38351
863049#44864
862749#44883
859762#44990

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.381; 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 · 4244907