Molecule card · MolClass #47206

17512598

17512598: 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: 17512598Mitochondrial Fusion · compound_name
MolClass ID: 47206
InChIKey: KWBLUDBBNZTNOA-RTBURBONSA-N
Canonical SMILES: CN(C)C3CCCC3(OC(=O)C(c1ccccc1)c2ccccc2)
Standard InChI: InChI=1S/C21H25NO2/c1-22(2)18-14-9-15-19(18)24-21(23)20(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20H,9,14-15H2,1-2H3/t18-,19-/m1/s1
Stored Murcko scaffold: O([CH]C(c1ccccc1)c2ccccc2)C3CCCC3

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.

17512597#31888
17512703#47067

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.228; 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 · 17512598