Molecule card · MolClass #43744

860971

860971: 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: 860971Mitochondrial Fusion · compound_name
MolClass ID: 43744
InChIKey: CTXJXISVBMNYFP-UHFFFAOYSA-N
Canonical SMILES: C1CCC(CC1)c4nnc3n4(nc(c2ccccc2)s3)
Standard InChI: InChI=1S/C15H16N4S/c1-3-7-11(8-4-1)13-16-17-15-19(13)18-14(20-15)12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
Stored Murcko scaffold: n1nc(n2nc(sc12)-c3ccccc3)C4CCCCC4

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.

861146#30553
862121#44625

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.264; 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 · 860971