Molecule card · MolClass #43818

7972777

7972777: 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: 7972777Mitochondrial Fusion · compound_name
MolClass ID: 43818
InChIKey: JDZXOFUYCFMXGR-UHFFFAOYSA-N
Canonical SMILES: CC(C)COC(=O)C3=C(C)N(C)C(=O)NC3(c1cc2OCOc2(cc1Br))
Standard InChI: InChI=1S/C18H21BrN2O5/c1-9(2)7-24-17(22)15-10(3)21(4)18(23)20-16(15)11-5-13-14(6-12(11)19)26-8-25-13/h5-6,9,16H,7-8H2,1-4H3,(H,20,23)
Stored Murcko scaffold: [N]1C=CC(N[CH]1)c2ccc3OCOc3c2

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.

7977321#30202
24708059#40374
24782697#40655
24809929#43061
24809511#44056

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.886; 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 · 7972777