Molecule card · MolClass #39367

4251971

4251971: 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: 4251971Mitochondrial Fusion · compound_name
MolClass ID: 39367
InChIKey: FRCSORXRCWKCJL-UHFFFAOYSA-N
Canonical SMILES: OCC2OC(CC2(OC(=O)c1ccccc1))N4C=CC(NC(=O)c3ccccc3)=NC4(=O)
Standard InChI: InChI=1S/C23H21N3O6/c27-14-18-17(32-22(29)16-9-5-2-6-10-16)13-20(31-18)26-12-11-19(25-23(26)30)24-21(28)15-7-3-1-4-8-15/h1-12,17-18,20,27H,13-14H2,(H,24,25,28,30)
Stored Murcko scaffold: N=1[CH]N(C=CC1N[CH]c2ccccc2)C3OCC(O[CH]c4ccccc4)C3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.224; 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 · 4251971