Molecule card · MolClass #46935

7968467

7968467: 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: 7968467Mitochondrial Fusion · compound_name
MolClass ID: 46935
InChIKey: OLJIECVPDXUUPP-UHFFFAOYSA-N
Canonical SMILES: COCCN3C(=O)C=1Oc4ccccc4(C(=O)C=1C3(c2cccc(O)c2))
Standard InChI: InChI=1S/C20H17NO5/c1-25-10-9-21-17(12-5-4-6-13(22)11-12)16-18(23)14-7-2-3-8-15(14)26-19(16)20(21)24/h2-8,11,17,22H,9-10H2,1H3
Stored Murcko scaffold: [N]1[CH]C=2Oc3ccccc3[CH]C2C1c4ccccc4

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.

665710#10824
864761#39390
864854#43451
864301#44035
7965894#44818
864194#46841
862463#48305

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.861; 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 · 7968467