Structure of molecule 41419

Molecule card · MolClass #41419

4248790

4248790: 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
4248790Mitochondrial Fusion · compound_name
MolClass ID
41419
InChIKey
QFPKHLVAQDYKAE-UHFFFAOYSA-N
Canonical SMILES
C=CCN2c1ccccc1C4(C2(=O))(C(=C(N)OC=3c5ccccc5(OC(=O)C=34))C(=O)OCC)
Standard InChI
InChI=1S/C25H20N2O6/c1-3-13-27-16-11-7-6-10-15(16)25(24(27)30)18-20(33-21(26)19(25)22(28)31-4-2)14-9-5-8-12-17(14)32-23(18)29/h3,5-12H,1,4,13,26H2,2H3
Stored Murcko scaffold
[N]1[CH]C2(C=COC=3c4ccccc4O[CH]C32)c5ccccc15

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
108.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
444.437 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 4248790