Molecule card · MolClass #52262

3714591

3714591: 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: 3714591Mitochondrial Fusion · compound_name
MolClass ID: 52262
InChIKey: HKBFPIAHBQIBJT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c4ccc5oc(Nc2ccc3OCCOc3(c2))nc5(c4)
Standard InChI: InChI=1S/C22H19N3O6S/c1-28-16-5-2-14(3-6-16)25-32(26,27)17-7-9-19-18(13-17)24-22(31-19)23-15-4-8-20-21(12-15)30-11-10-29-20/h2-9,12-13,25H,10-11H2,1H3,(H,23,24)
Stored Murcko scaffold: n1c(oc2ccc(SNc3ccccc3)cc12)Nc4ccc5OCCOc5c4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.871; 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 · 3714591