Molecule card · MolClass #50873

17415267

17415267: 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: 17415267Mitochondrial Fusion · compound_name
MolClass ID: 50873
InChIKey: KBRZXDDDZQCSCA-UHFFFAOYSA-N
Canonical SMILES: COc2cc4c(cc2(NC(=O)Nc1ccccc1))oc3ccccc34
Standard InChI: InChI=1S/C20H16N2O3/c1-24-19-11-15-14-9-5-6-10-17(14)25-18(15)12-16(19)22-20(23)21-13-7-3-2-4-8-13/h2-12H,1H3,(H2,21,22,23)
Stored Murcko scaffold: o1c2ccccc2c3ccc(cc13)N[CH]Nc4ccccc4

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.

17387251#51245
14745453#51390

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.796; 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 · 17415267