Structure of molecule 39518

Molecule card · MolClass #39518

3717653

3717653: 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
3717653Mitochondrial Fusion · compound_name
MolClass ID
39518
InChIKey
WZGPSZKVSSSQFW-UHFFFAOYSA-N
Canonical SMILES
COc1cc2c(C#N)c(nc(N)c2(c(N)n1))N3CCOCC3
Standard InChI
InChI=1S/C14H16N6O2/c1-21-10-6-8-9(7-15)14(20-2-4-22-5-3-20)19-13(17)11(8)12(16)18-10/h6H,2-5H2,1H3,(H2,16,18)(H2,17,19)
Stored Murcko scaffold
n1ccc2cc(ncc2c1)N3CCOCC3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
123.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.316 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.629
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 · 3717653