Molecule card · MolClass #36340

865589

865589: 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: 865589Mitochondrial Fusion · compound_name
MolClass ID: 36340
InChIKey: GECNFQSCKZVWLR-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)N3CN2C(=O)CC(C(C#N)=C2SC3)c4cccs4
Standard InChI: InChI=1S/C20H19N3OS2/c1-2-14-5-7-15(8-6-14)22-12-23-19(24)10-16(18-4-3-9-25-18)17(11-21)20(23)26-13-22/h3-9,16H,2,10,12-13H2,1H3
Stored Murcko scaffold: s1cccc1C2C=C3SCN(c4ccccc4)CN3[CH]C2

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.

865860#36009
14737033#36166
865915#36325
7966657#37191

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: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.266; 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 · 865589