Molecule card · MolClass #36445

24822695

24822695: 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: 24822695Mitochondrial Fusion · compound_name
MolClass ID: 36445
InChIKey: ZSZSAKWJVDKMID-UHFFFAOYSA-N
Canonical SMILES: Cc4cc(nn4(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc1nnc(C)s1)CSC23))C(F)F
Standard InChI: InChI=1S/C18H18F2N6O4S3/c1-7-3-10(14(19)20)24-25(7)4-11(27)21-12-15(28)26-13(17(29)30)9(5-31-16(12)26)6-32-18-23-22-8(2)33-18/h3,12,14,16H,4-6H2,1-2H3,(H,21,27)(H,29,30)
Stored Murcko scaffold: n1nc(sc1)SCC2=CN3[CH]C(N[CH]Cn4nccc4)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.

24790044#30340
24814417#37439
24790018#37742

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.569 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.46; 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 · 24822695