Molecule card · MolClass #39981

4246558

4246558: 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: 4246558Mitochondrial Fusion · compound_name
MolClass ID: 39981
InChIKey: YKDNCFTUUKOENT-WKIYYKSKSA-N
Canonical SMILES: CC(=O)OCC1OC(C(OC(C)=O)C1(OC(C)=O))N2C=CC(=O)NC2=S
Standard InChI: InChI=1S/C15H18N2O8S/c1-7(18)22-6-10-12(23-8(2)19)13(24-9(3)20)14(25-10)17-5-4-11(21)16-15(17)26/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,26)/t10-,12?,13?,14-/m1/s1
Stored Murcko scaffold: O1CCCC1N2C=C[CH]N[CH]2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.299; 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 · 4246558