Molecule card · MolClass #43247

24809315

24809315: 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: 24809315Mitochondrial Fusion · compound_name
MolClass ID: 43247
InChIKey: XHKULFIEMQMMNF-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C5(CCSC)(NC(c1ccccc1(F))C4C(=O)N(c2ccc3OCCOc3(c2))C(=O)C45)
Standard InChI: InChI=1S/C25H25FN2O6S/c1-32-24(31)25(9-12-35-2)20-19(21(27-25)15-5-3-4-6-16(15)26)22(29)28(23(20)30)14-7-8-17-18(13-14)34-11-10-33-17/h3-8,13,19-21,27H,9-12H2,1-2H3
Stored Murcko scaffold: O1c2ccc(cc2OCC1)N3[CH]C4CNC(c5ccccc5)C4[CH]3

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.

851441#43251
848552#44201

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: 119.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.095; 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 · 24809315