Molecule card · MolClass #52169

4246319

4246319: 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: 4246319Mitochondrial Fusion · compound_name
MolClass ID: 52169
InChIKey: RWYMREXCILLWJQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3(C)
Standard InChI: InChI=1S/C21H30N4O6S/c1-6-31-20(28)25-11-9-24(10-12-25)18(26)14-22(4)32(29,30)15-7-8-17-16(13-15)21(2,3)19(27)23(17)5/h7-8,13H,6,9-12,14H2,1-5H3
Stored Murcko scaffold: [N]1[CH]Cc2cc(SNC[CH]N3CC[N]CC3)ccc12

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.277; 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 · 4246319