Molecule card · MolClass #44223

24806538

24806538: 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: 24806538Mitochondrial Fusion · compound_name
MolClass ID: 44223
InChIKey: QECXMGGRKVREFZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2C(NC(=O)C(C#N)=C2S)c3ccc(OC)c(c3)OC
Standard InChI: InChI=1S/C20H19N3O4S/c1-25-14-7-5-13(6-8-14)23-18(22-19(24)15(11-21)20(23)28)12-4-9-16(26-2)17(10-12)27-3/h4-10,18,28H,1-3H3,(H,22,24)
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
24806436#44282
14727195#44960

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: 122.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.212; 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 · 24806538