Molecule card · MolClass #50410

17512508

17512508: 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: 17512508Mitochondrial Fusion · compound_name
MolClass ID: 50410
InChIKey: YATRVKZTZVXNBP-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)NC(=O)c2cc(ccc2(F))S(=O)(=O)NCC3COc4ccccc4(O3)
Standard InChI: InChI=1S/C25H25FN2O5S/c1-16(2)17-7-9-18(10-8-17)28-25(29)21-13-20(11-12-22(21)26)34(30,31)27-14-19-15-32-23-5-3-4-6-24(23)33-19/h3-13,16,19,27H,14-15H2,1-2H3,(H,28,29)
Stored Murcko scaffold: O1c2ccccc2OC(C1)CNSc3cccc([CH]Nc4ccccc4)c3

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.

17514378#50430

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.609; 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 · 17512508