Structure of molecule 47701

Molecule card · MolClass #47701

4258592

4258592: 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
4258592Mitochondrial Fusion · compound_name
MolClass ID
47701
InChIKey
ISQUMKGZXXMUIE-UHFFFAOYSA-N
Canonical SMILES
COc4ccccc4(NC(=O)C3=C(C)Nc1nc(CCCO)nn1C3(c2cccnc2))
Standard InChI
InChI=1S/C22H24N6O3/c1-14-19(21(30)25-16-8-3-4-9-17(16)31-2)20(15-7-5-11-23-13-15)28-22(24-14)26-18(27-28)10-6-12-29/h3-5,7-9,11,13,20,29H,6,10,12H2,1-2H3,(H,25,30)(H,24,26,27)
Stored Murcko scaffold
n1cccc(c1)C2C([CH]Nc3ccccc3)=CNc4ncnn42

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
114.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
420.465 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.225
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 · 4258592