Molecule card · MolClass #41765

850800

850800: 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: 850800Mitochondrial Fusion · compound_name
MolClass ID: 41765
InChIKey: GGPGSIWZJAHUDJ-ISLYRVAYSA-N
Canonical SMILES: CCCN3C(=O)C(=C2C=Cc1ccccc1N2(CC))SC3(=C(C#N)C#N)
Standard InChI: InChI=1S/C20H18N4OS/c1-3-11-24-19(25)18(26-20(24)15(12-21)13-22)17-10-9-14-7-5-6-8-16(14)23(17)4-2/h5-10H,3-4,11H2,1-2H3/b18-17+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=C2C=Cc3ccccc3N2

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.

6398902#9820
1913260#11279
1913264#11281
14736983#44295

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 96.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.227; 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 · 850800