Molecule card · MolClass #38852

856284

856284: 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: 856284Mitochondrial Fusion · compound_name
MolClass ID: 38852
InChIKey: LLPFLKKMWXCXOS-UHFFFAOYSA-N
Canonical SMILES: COn3c(C)c(C(C)=O)c2c3(ccc1nonc12)
Standard InChI: InChI=1S/C12H11N3O3/c1-6-10(7(2)16)11-9(15(6)17-3)5-4-8-12(11)14-18-13-8/h4-5H,1-3H3
Stored Murcko scaffold: n1onc2c1ccc3[nH]ccc23

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.

3237885#10073
857189#26204
857189#37149
856373#44514

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 245.235 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.374; 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 · 856284