Structure of molecule 43737

Molecule card · MolClass #43737

4261959

4261959: 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
4261959Mitochondrial Fusion · compound_name
MolClass ID
43737
InChIKey
DFIBLPWNKGOUGB-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC(=O)C3=C(C1)OC(N)=C(C#N)C3(C2CC=CCC2))
Standard InChI
InChI=1S/C18H22N2O2/c1-18(2)8-13(21)16-14(9-18)22-17(20)12(10-19)15(16)11-6-4-3-5-7-11/h3-4,11,15H,5-9,20H2,1-2H3
Stored Murcko scaffold
O1C=CC(C=2[CH]CCCC12)C3CC=CCC3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
76.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
298.38 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.22
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 · 4261959