Structure of molecule 51417

Molecule card · MolClass #51417

14743708

14743708: 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
14743708Mitochondrial Fusion · compound_name
MolClass ID
51417
InChIKey
IQXOXBKWFOMBQW-UHFFFAOYSA-N
Canonical SMILES
CC(=O)NC5C(c2nc1ccccc1s2)=C(c3ccccc3)C(=O)N5(c4ccc(C)cc4)
Standard InChI
InChI=1S/C26H21N3O2S/c1-16-12-14-19(15-13-16)29-24(27-17(2)30)23(22(26(29)31)18-8-4-3-5-9-18)25-28-20-10-6-7-11-21(20)32-25/h3-15,24H,1-2H3,(H,27,30)
Stored Murcko scaffold
n1c(sc2ccccc12)C3=C([CH]N(c4ccccc4)C3)c5ccccc5

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.

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
90.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
439.531 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.627
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 · 14743708