Molecule card · MolClass #41358

14727159

14727159: 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: 14727159Mitochondrial Fusion · compound_name
MolClass ID: 41358
InChIKey: NYDHJNTXRCFZHV-UHFFFAOYSA-N
Canonical SMILES: CCN3C(=O)C(O)(C1COC(C)(C)CC1(=O))c2ccccc23
Standard InChI: InChI=1S/C17H21NO4/c1-4-18-13-8-6-5-7-11(13)17(21,15(18)20)12-10-22-16(2,3)9-14(12)19/h5-8,12,21H,4,9-10H2,1-3H3
Stored Murcko scaffold: [N]1[CH]C(c2ccccc12)C3[CH]CCOC3

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.

4265078#28393
24802308#38184
24807462#40422

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.859; 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 · 14727159