Molecule card · MolClass #46979

863012

863012: 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: 863012Mitochondrial Fusion · compound_name
MolClass ID: 46979
InChIKey: RCPKHEQPNNYQLA-UHFFFAOYSA-N
Canonical SMILES: CN1CCc3c(C1)sc4N=C(N(c2ccccc2)C(=O)c34)SCC(N)=O
Standard InChI: InChI=1S/C18H18N4O2S2/c1-21-8-7-12-13(9-21)26-16-15(12)17(24)22(11-5-3-2-4-6-11)18(20-16)25-10-14(19)23/h2-6H,7-10H2,1H3,(H2,19,23)
Stored Murcko scaffold: N1=CN([CH]c2c1sc3c2CCNC3)c4ccccc4

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.

26663938#30645
863337#43378

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.579; 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 · 863012