Molecule card · MolClass #46946

17410311

17410311: 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: 17410311Mitochondrial Fusion · compound_name
MolClass ID: 46946
InChIKey: GRINWRRGVWZKHM-MDZDMXLPSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)NC2=CC(C(C)=O)=C(C=CN(C)C)OC2(=O)
Standard InChI: InChI=1S/C19H20N2O5/c1-12(22)15-11-16(19(24)26-17(15)9-10-21(2)3)20-18(23)13-5-7-14(25-4)8-6-13/h5-11H,1-4H3,(H,20,23)/b10-9+
Stored Murcko scaffold: O1C=CC=C([CH]1)N[CH]c2ccccc2

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.

1907954#17640
24820385#41078
24818428#42622
24824361#43907
24818427#43994
17410502#45189
24818247#45201
24818289#45469
17402911#46649
24819401#46912
24817667#47057
24818246#47642

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.659; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17410311