Molecule card · MolClass #40102

7976189

7976189: 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: 7976189Mitochondrial Fusion · compound_name
MolClass ID: 40102
InChIKey: GAPMSFMGNRJMCZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)=CCC(C)(C)C2OCCN2(C(=O)c1ccccc1)
Standard InChI: InChI=1S/C18H25NO2/c1-14(2)10-11-18(3,4)17-19(12-13-21-17)16(20)15-8-6-5-7-9-15/h5-10,17H,11-13H2,1-4H3
Stored Murcko scaffold: O1CN([CH]c2ccccc2)CC1

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.

17514339#39413
17514290#42925

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.174; 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 · 7976189