Structure of molecule 47561

Molecule card · MolClass #47561

24831444

24831444: 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
24831444Mitochondrial Fusion · compound_name
MolClass ID
47561
InChIKey
ABVJQZYULVORQC-UHFFFAOYSA-N
Canonical SMILES
CC(C)CN(C(=O)CSc2nncn2(c1ccccc1))C3=C(N)N(CC(C)C)C(=O)NC3(=O)
Standard InChI
InChI=1S/C22H29N7O3S/c1-14(2)10-27(18-19(23)28(11-15(3)4)21(32)25-20(18)31)17(30)12-33-22-26-24-13-29(22)16-8-6-5-7-9-16/h5-9,13-15H,10-12,23H2,1-4H3,(H,25,31,32)
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
471.578 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.687
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 · 24831444