Molecule card · MolClass #50774

17433289

17433289: 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: 17433289Mitochondrial Fusion · compound_name
MolClass ID: 50774
InChIKey: RXXFNUPAGRKSIQ-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(NC(NCCC(c1ccccc1)c2ccccc2)=S)
Standard InChI: InChI=1S/C23H24N2OS/c1-26-22-15-9-8-14-21(22)25-23(27)24-17-16-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,20H,16-17H2,1H3,(H2,24,25,27)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NCCC(c2ccccc2)c3ccccc3

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.

22403755#50191
17413349#50951
17412229#51016
17412511#51044
17411856#51046
17411860#51048
17412296#52544
17413362#52546
17415415#52548

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.322; 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 · 17433289