Molecule card · MolClass #36113

864785

864785: 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: 864785Mitochondrial Fusion · compound_name
MolClass ID: 36113
InChIKey: DCNZODDMKOTPHQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(o1)C2CC(=O)N3CN(CSC3(=C2(C#N)))c4ccc(cc4)Br
Standard InChI: InChI=1S/C19H16BrN3O2S/c1-12-2-7-17(25-12)15-8-18(24)23-10-22(11-26-19(23)16(15)9-21)14-5-3-13(20)4-6-14/h2-7,15H,8,10-11H2,1H3
Stored Murcko scaffold: o1cccc1C2C=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.

666162#10808
14743266#29378

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.034; 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 · 864785