Molecule card · MolClass #46598

857734

857734: 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: 857734Mitochondrial Fusion · compound_name
MolClass ID: 46598
InChIKey: GZHUMHLOZUABAK-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N5C(=O)c3c2CCCc2sc3n4c5(nnc4SC(C)C)
Standard InChI: InChI=1S/C20H20N4O2S2/c1-11(2)27-20-22-21-19-23(13-8-4-5-9-14(13)26-3)17(25)16-12-7-6-10-15(12)28-18(16)24(19)20/h4-5,8-9,11H,6-7,10H2,1-3H3
Stored Murcko scaffold: n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCC4

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.

846917#44321
24803706#44436
857860#46699
858064#46700

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.505; 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 · 857734