Molecule card · MolClass #39261

864628

864628: 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: 864628Mitochondrial Fusion · compound_name
MolClass ID: 39261
InChIKey: SLPWMTMHGCYLCF-UHFFFAOYSA-N
Canonical SMILES: c1ccc5c(c1)ncn5(Cc4nnc3n4(nc(c2ccccc2Cl)s3))
Standard InChI: InChI=1S/C17H11ClN6S/c18-12-6-2-1-5-11(12)16-22-24-15(20-21-17(24)25-16)9-23-10-19-13-7-3-4-8-14(13)23/h1-8,10H,9H2
Stored Murcko scaffold: n1nc(n2nc(sc12)-c3ccccc3)Cn4cnc5ccccc54

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.

864852#38403
4265405#38485

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.829 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.056; 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 · 864628