Molecule card · MolClass #44960

14727195

14727195: 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: 14727195Mitochondrial Fusion · compound_name
MolClass ID: 44960
InChIKey: ORYKRPIMMBBRJU-UHFFFAOYSA-N
Canonical SMILES: COc1cc(ccc1(OC(C)C))C3NC(=O)C(C#N)=C(N3(c2ccc(C)cc2))S
Standard InChI: InChI=1S/C22H23N3O3S/c1-13(2)28-18-10-7-15(11-19(18)27-4)20-24-21(26)17(12-23)22(29)25(20)16-8-5-14(3)6-9-16/h5-11,13,20,29H,1-4H3,(H,24,26)
Stored Murcko scaffold: c1ccc(cc1)N2C=C[CH]NC2c3ccccc3

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.

24796314#41767
14722247#43616
24806538#44223
24806436#44282

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.617; 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 · 14727195