Molecule card · MolClass #36118

24799685

24799685: 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: 24799685Mitochondrial Fusion · compound_name
MolClass ID: 36118
InChIKey: XCNMSOSIQQZJNR-UHFFFAOYSA-N
Canonical SMILES: CCCn3cc(CN2CCN(Cc1ccc(C)o1)C(CCO)C2)c(C)n3
Standard InChI: InChI=1S/C20H32N4O2/c1-4-8-24-13-18(17(3)21-24)12-22-9-10-23(19(14-22)7-11-25)15-20-6-5-16(2)26-20/h5-6,13,19,25H,4,7-12,14-15H2,1-3H3
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.

24800236#36576
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.237; 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 · 24799685