Molecule card · MolClass #43610

17516124

17516124: 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: 17516124Mitochondrial Fusion · compound_name
MolClass ID: 43610
InChIKey: CLTXHTDXULYSJJ-LVWGJNHUSA-N
Canonical SMILES: C=CCN4C(=CSC4(=C(C#N)c3nnc(N1CCOCC1)n3(c2ccccc2)))c5cccc(c5)C(F)(F)F
Standard InChI: InChI=1S/C27H23F3N6OS/c1-2-11-35-23(19-7-6-8-20(16-19)27(28,29)30)18-38-25(35)22(17-31)24-32-33-26(34-12-14-37-15-13-34)36(24)21-9-4-3-5-10-21/h2-10,16,18H,1,11-15H2/b25-22-
Stored Murcko scaffold: n1nc(n(c1C=C2SC=C(N2)c3ccccc3)-c4ccccc4)N5CCOCC5

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.

22404836#42177
22403496#43219
22403517#43248

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.123; 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 · 17516124