Structure of molecule 52202

Molecule card · MolClass #52202

4241990

4241990: 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
4241990Mitochondrial Fusion · compound_name
MolClass ID
52202
InChIKey
IJPPTSNWQLJFSU-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(OC)c(c1)c2cc(no2)C(=O)Nc4c(C)nn(Cc3ccccc3)c4(C)
Standard InChI
InChI=1S/C24H24N4O4/c1-15-23(16(2)28(26-15)14-17-8-6-5-7-9-17)25-24(29)20-13-22(32-27-20)19-12-18(30-3)10-11-21(19)31-4/h5-13H,14H2,1-4H3,(H,25,29)
Stored Murcko scaffold
n1oc(cc1[CH]Nc2cnn(c2)Cc3ccccc3)-c4ccccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
91.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.473 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.443
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 · 4241990