Molecule card · MolClass #35895

24782959

24782959: 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: 24782959Mitochondrial Fusion · compound_name
MolClass ID: 35895
InChIKey: NGEHZQYUQUZTQF-UHFFFAOYSA-N
Canonical SMILES: Cn1nnnc1SCC=4CSC5C(NC(=O)Cn3nc(cc3(C2CC2))C(F)F)C(=O)N5(C=4(C(=O)O))
Standard InChI: InChI=1S/C19H20F2N8O4S2/c1-27-19(23-25-26-27)35-7-9-6-34-17-13(16(31)29(17)14(9)18(32)33)22-12(30)5-28-11(8-2-3-8)4-10(24-28)15(20)21/h4,8,13,15,17H,2-3,5-7H2,1H3,(H,22,30)(H,32,33)
Stored Murcko scaffold: n1n[nH]c(n1)SCC2=CN3[CH]C(N[CH]Cn4nccc4C5CC5)C3SC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.721; 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 · 24782959