Molecule card · MolClass #50436

17513369

17513369: 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: 17513369Mitochondrial Fusion · compound_name
MolClass ID: 50436
InChIKey: YYEOWAPNRSYDNJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4c(C)c(C)sc4(NC(=O)CN2CCC3(O)(CCCCC3(C2(c1ccccc1(OC)))))
Standard InChI: InChI=1S/C26H34N2O5S/c1-16-17(2)34-24(22(16)25(30)33-4)27-21(29)15-28-14-13-26(31)12-8-7-10-19(26)23(28)18-9-5-6-11-20(18)32-3/h5-6,9,11,19,23,31H,7-8,10,12-15H2,1-4H3,(H,27,29)
Stored Murcko scaffold: s1cccc1N[CH]CN2CCC3CCCCC3C2c4ccccc4

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.

17513241#50403
17513301#50413
17505668#50651

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 116.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.408; 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 · 17513369