Molecule card · MolClass #35712

24824138

24824138: 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: 24824138Mitochondrial Fusion · compound_name
MolClass ID: 35712
InChIKey: KGZAOSLMBZSSTE-UHFFFAOYSA-N
Canonical SMILES: COc2c3C=[N+](C)CCc3(cc1OCOc12)
Standard InChI: InChI=1S/C12H14NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5-6H,3-4,7H2,1-2H3/q+1
Stored Murcko scaffold: O1c2cc3C=[NH+]CCc3cc2OC1

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.

Hydrastinine hydrochloride#1770
[ClH-].C[N+]1CCc2cc3OCOc3cc2C=1#155441

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 220.245 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.296; 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 · 24824138