Molecule card · MolClass #46337

17387323

17387323: 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: 17387323Mitochondrial Fusion · compound_name
MolClass ID: 46337
InChIKey: HONILTXLATVKTO-UHFFFAOYSA-N
Canonical SMILES: N#CC5=C6N=C(N)c2c1CCCCCc1sc2N6(C=3CCCC(=O)C=3C5(c4ccccc4))
Standard InChI: InChI=1S/C26H24N4OS/c27-14-17-21(15-8-3-1-4-9-15)23-18(11-7-12-19(23)31)30-25(17)29-24(28)22-16-10-5-2-6-13-20(16)32-26(22)30/h1,3-4,8-9,21H,2,5-7,10-13H2,(H2,28,29)
Stored Murcko scaffold: N1=Cc2c(sc3c2CCCCC3)N4C1=CC(c5ccccc5)C=6[CH]CCCC64

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.

17406912#32481
17406905#44795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.571; 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 · 17387323