Molecule card · MolClass #44625

862121

862121: 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: 862121Mitochondrial Fusion · compound_name
MolClass ID: 44625
InChIKey: SMXDSFKCGCQAEX-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c(cc1(OC))c3nn2c(nnc2s3)C4CCCCC4
Standard InChI: InChI=1S/C18H22N4O3S/c1-23-13-10-15(25-3)14(24-2)9-12(13)17-21-22-16(19-20-18(22)26-17)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3
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
860971#43744

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.741; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 862121