Molecule card · MolClass #36576

24800236

24800236: 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: 24800236Mitochondrial Fusion · compound_name
MolClass ID: 36576
InChIKey: HNMJVKNIIUYZRL-UHFFFAOYSA-N
Canonical SMILES: CC(C)n3nc(C)c(CN2CCN(Cc1ccc(C)o1)C(CCO)C2)c3(C)
Standard InChI: InChI=1S/C21H34N4O2/c1-15(2)25-18(5)21(17(4)22-25)14-23-9-10-24(19(12-23)8-11-26)13-20-7-6-16(3)27-20/h6-7,15,19,26H,8-14H2,1-5H3
Stored Murcko scaffold: n1cc(c[nH]1)CN2CCN(Cc3occc3)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.

24799685#36118
24800560#36933

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: 57.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.575; 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 · 24800236