Structure of molecule 43626

Molecule card · MolClass #43626

24832887

24832887: 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
24832887Mitochondrial Fusion · compound_name
MolClass ID
43626
InChIKey
XWTUVOHPPFEFNW-UHFFFAOYSA-N
Canonical SMILES
CC(C)CN1C(N)=C(C(=O)NC1(=O))N(CC(C)C)C(=O)CSc3nnc(C)n3(c2ccccc2)
Standard InChI
InChI=1S/C23H31N7O3S/c1-14(2)11-28(19-20(24)29(12-15(3)4)22(33)25-21(19)32)18(31)13-34-23-27-26-16(5)30(23)17-9-7-6-8-10-17/h6-10,14-15H,11-13,24H2,1-5H3,(H,25,32,33)
Stored Murcko scaffold
n1nc(SC[CH][N]C2=C[N][CH]N[CH]2)n(c1)-c3ccccc3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
151.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
485.604 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.923
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 · 24832887