Molecule card · MolClass #46757

22413122

22413122: 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: 22413122Mitochondrial Fusion · compound_name
MolClass ID: 46757
InChIKey: TYTVCIUEWWAGKM-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)n3c(CCn2nc(C)c(c2(C))[N+](=O)[O-])nnc3S
Standard InChI: InChI=1S/C16H18N6O3S/c1-10-15(22(23)24)11(2)20(19-10)8-7-14-17-18-16(26)21(14)12-5-4-6-13(9-12)25-3/h4-6,9H,7-8H2,1-3H3,(H,18,26)
Stored Murcko scaffold: n1nc(n(c1)-c2ccccc2)CCn3nccc3

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.

17386438#30255
17407130#46925
17386776#48724

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.309; 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 · 22413122