Structure of molecule 40351

Molecule card · MolClass #40351

24797280

24797280: 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
24797280Mitochondrial Fusion · compound_name
MolClass ID
40351
InChIKey
NNEISHOSUXHQKQ-NSIKDUERSA-N
Canonical SMILES
COc1cc(ccc1(OCC(=O)O))C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c23
Standard InChI
InChI=1S/C22H18N4O4/c1-11-14(6-13-4-5-17(18(7-13)29-3)30-10-19(27)28)20-12(2)16(9-24)22(25)26-21(20)15(11)8-23/h4-7H,10H2,1-3H3,(H2,25,26)(H,27,28)/b14-6-
Stored Murcko scaffold
n1cccc2c1C=CC2=Cc3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
142.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.438
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 · 24797280