Molecule card · MolClass #47581

14727538

14727538: 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: 14727538Mitochondrial Fusion · compound_name
MolClass ID: 47581
InChIKey: VMLRQKQUOMJJAN-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCCC2(O)(c3ccccc3(C=Cc1ccccc12))
Standard InChI: InChI=1S/C20H23NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-13,22H,7,14-15H2,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)C=Cc3ccccc3C2

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.

LOPAC 00146#900
Cl.CNCCCC1c2ccccc2C=Cc2ccccc12#153648

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.058; 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 · 14727538