Molecule card · MolClass #44282

24806436

24806436: 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: 24806436Mitochondrial Fusion · compound_name
MolClass ID: 44282
InChIKey: YXTAEVFPCWHSAU-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1(OC))C3NC(=O)C(C#N)=C(N3(c2cccc(C)c2))S
Standard InChI: InChI=1S/C21H21N3O3S/c1-4-27-17-9-8-14(11-18(17)26-3)19-23-20(25)16(12-22)21(28)24(19)15-7-5-6-13(2)10-15/h5-11,19,28H,4H2,1-3H3,(H,23,25)
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
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: 113.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.157; 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 · 24806436