Molecule card · MolClass #47673

4248053

4248053: 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: 4248053Mitochondrial Fusion · compound_name
MolClass ID: 47673
InChIKey: OJQJAEIHZJMWCM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3C(C(=O)N2CCCC2)c4cc(OC)c(cc4(C(=O)N3(C)))OC
Standard InChI: InChI=1S/C24H28N2O5/c1-25-22(15-7-9-16(29-2)10-8-15)21(24(28)26-11-5-6-12-26)17-13-19(30-3)20(31-4)14-18(17)23(25)27/h7-10,13-14,21-22H,5-6,11-12H2,1-4H3
Stored Murcko scaffold: [N]1[CH]c2ccccc2C([CH]N3CCCC3)C1c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.305; 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 · 4248053