Molecule card · MolClass #49477

24798067

24798067: 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: 24798067Mitochondrial Fusion · compound_name
MolClass ID: 49477
InChIKey: JKBNVHANVPUPKE-UHFFFAOYSA-N
Canonical SMILES: CCn4ccnc4(CN(C)Cc2cn(nc2(c1cccc(C)c1))c3ccc(C)cc3)
Standard InChI: InChI=1S/C25H29N5/c1-5-29-14-13-26-24(29)18-28(4)16-22-17-30(23-11-9-19(2)10-12-23)27-25(22)21-8-6-7-20(3)15-21/h6-15,17H,5,16,18H2,1-4H3
Stored Murcko scaffold: n1cc[nH]c1CNCc2cn(nc2-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.

24800597#30321
24800258#32887
24800814#49450
24800610#49453
24800597#49454
24783789#49747

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.988; 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 · 24798067