Structure of molecule 39737

Molecule card · MolClass #39737

4244790

4244790: 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
4244790Mitochondrial Fusion · compound_name
MolClass ID
39737
InChIKey
LYWHRAXHCOAFQV-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))C3C5=C(O)CCCC5(=Nc2nc(nn23)c4cc(OC)c(OC)c(c4)OC)
Standard InChI
InChI=1S/C26H28N4O6/c1-32-18-10-9-14(11-19(18)33-2)23-22-16(7-6-8-17(22)31)27-26-28-25(29-30(23)26)15-12-20(34-3)24(36-5)21(13-15)35-4/h9-13,23,31H,6-8H2,1-5H3
Stored Murcko scaffold
n1c(nn2c1N=C3C(=CCCC3)C2c4ccccc4)-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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
109.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
492.525 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.05
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 · 4244790