Structure of molecule 37642

Molecule card · MolClass #37642

24821562

24821562: 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
24821562Mitochondrial Fusion · compound_name
MolClass ID
37642
InChIKey
IPAQIMMPLOKNGP-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc(cc1(O))C4C5=C(O)CCCC5(=Nc3ccc2ncccc2c34)
Standard InChI
InChI=1S/C22H18N2O3/c25-17-9-6-12(11-19(17)27)20-21-13-3-2-10-23-14(13)7-8-16(21)24-15-4-1-5-18(26)22(15)20/h2-3,6-11,20,25-27H,1,4-5H2
Stored Murcko scaffold
n1cccc2c1ccc3N=C4C(=CCCC4)C(c5ccccc5)c32

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
85.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
358.391 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.646
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 · 24821562