Molecule card · MolClass #43115

4246070

4246070: 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: 4246070Mitochondrial Fusion · compound_name
MolClass ID: 43115
InChIKey: XIMIRDCKYSGHMO-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OC(=O)N3CCCC3(C(=O)N2CCCC2(C(=O)N1CCCC1(C(=O)O)))
Standard InChI: InChI=1S/C20H31N3O6/c1-20(2,3)29-19(28)23-12-5-8-14(23)17(25)21-10-4-7-13(21)16(24)22-11-6-9-15(22)18(26)27/h13-15H,4-12H2,1-3H3,(H,26,27)
Stored Murcko scaffold: [N]1CCCC1[CH]N2CCCC2[CH]N3CCCC3

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: 9; 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: 107.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.16; 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 · 4246070