Molecule card · MolClass #44378

24780339

24780339: 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: 24780339Mitochondrial Fusion · compound_name
MolClass ID: 44378
InChIKey: NVXKYLORNKHLOC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CN4CCN(Cc2ccc(cc2(C))n3cccn3)CC4(CCO)
Standard InChI: InChI=1S/C25H32N4O/c1-20-4-6-22(7-5-20)17-28-14-13-27(19-25(28)10-15-30)18-23-8-9-24(16-21(23)2)29-12-3-11-26-29/h3-9,11-12,16,25,30H,10,13-15,17-19H2,1-2H3
Stored Murcko scaffold: n1cccn1-c2ccc(cc2)CN3CCN(Cc4ccccc4)CC3

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.

24799459#41796
24800086#43178

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.827; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24780339