Structure of molecule 44037

Molecule card · MolClass #44037

24815589

24815589: 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
24815589Mitochondrial Fusion · compound_name
MolClass ID
44037
InChIKey
QHHAAZFESGTEQB-UHFFFAOYSA-N
Canonical SMILES
CCOc4ncccc4(C(=O)Nc1ccc(cc1)c2ccc3nnc(C)n3(n2))
Standard InChI
InChI=1S/C20H18N6O2/c1-3-28-20-16(5-4-12-21-20)19(27)22-15-8-6-14(7-9-15)17-10-11-18-24-23-13(2)26(18)25-17/h4-12H,3H2,1-2H3,(H,22,27)
Stored Murcko scaffold
n1nc2ccc(nn2c1)-c3ccc(cc3)N[CH]c4cnccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
94.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
374.397 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.995
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 · 24815589