Molecule card · MolClass #36009

865860

865860: 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: 865860Mitochondrial Fusion · compound_name
MolClass ID: 36009
InChIKey: MQCAXPORVOCTBZ-UHFFFAOYSA-N
Canonical SMILES: N#CC=1C(CC(=O)N2CN(CSC=12)c3ccccc3)c4cccs4
Standard InChI: InChI=1S/C18H15N3OS2/c19-10-15-14(16-7-4-8-23-16)9-17(22)21-11-20(12-24-18(15)21)13-5-2-1-3-6-13/h1-8,14H,9,11-12H2
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.

14737033#36166
865915#36325
865589#36340
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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.365; 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 · 865860