Molecule card · MolClass #39418

24800129

24800129: 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: 24800129Mitochondrial Fusion · compound_name
MolClass ID: 39418
InChIKey: YCFDQUFMPRRHRJ-UHFFFAOYSA-N
Canonical SMILES: CN(CCC1CCOCC1)C(=O)CC3C(=O)NCCN3(CC2CCCCC2)
Standard InChI: InChI=1S/C21H37N3O3/c1-23(11-7-17-8-13-27-14-9-17)20(25)15-19-21(26)22-10-12-24(19)16-18-5-3-2-4-6-18/h17-19H,2-16H2,1H3,(H,22,26)
Stored Murcko scaffold: [N]([CH]CC1[CH]NCCN1CC2CCCCC2)CCC3CCOCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 61.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.951; 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 · 24800129