Molecule card · MolClass #39030

17507677

17507677: 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: 17507677Mitochondrial Fusion · compound_name
MolClass ID: 39030
InChIKey: YKCPJOFNMLHJSR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C4CC2(CC(C)(C)NC(N2)=S)Oc3cc(O)cc(C)c34
Standard InChI: InChI=1S/C22H26N2O3S/c1-13-9-15(25)10-18-19(13)17(14-5-7-16(26-4)8-6-14)11-22(27-18)12-21(2,3)23-20(28)24-22/h5-10,17,25H,11-12H2,1-4H3,(H2,23,24,28)
Stored Murcko scaffold: O1c2ccccc2C(c3ccccc3)CC14N[CH]NCC4

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.

24802218#38346
24789747#38765
24813233#39235
22415090#39411
24800934#40633

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.685; 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 · 17507677