Molecule card · MolClass #41787

24798449

24798449: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24798449Mitochondrial Fusion · compound_name
MolClass ID: 41787
InChIKey: GPQUUNSIFSVCAZ-UHFFFAOYSA-N
Canonical SMILES: CCn3nc(C)c(CN2CCN(Cc1cccc(c1)OC)C(CCO)C2)c3(C)
Standard InChI: InChI=1S/C22H34N4O2/c1-5-26-18(3)22(17(2)23-26)16-24-10-11-25(20(15-24)9-12-27)14-19-7-6-8-21(13-19)28-4/h6-8,13,20,27H,5,9-12,14-16H2,1-4H3
Stored Murcko scaffold: n1cc(c[nH]1)CN2CCN(Cc3ccccc3)CC2

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.

24799266#28339
24782193#37749
24800207#38558
24800350#41785

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: 53.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.097; 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 · 24798449