Structure of molecule 47068

Molecule card · MolClass #47068

845649

845649: 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
845649Mitochondrial Fusion · compound_name
MolClass ID
47068
InChIKey
FJYAQUOTZFKJKE-UHFFFAOYSA-N
Canonical SMILES
N#CC3=C(N)OC=1c4ccccc4(OC(=O)C=1C3(c2cccnc2))
Standard InChI
InChI=1S/C18H11N3O3/c19-8-12-14(10-4-3-7-21-9-10)15-16(24-17(12)20)11-5-1-2-6-13(11)23-18(15)22/h1-7,9,14H,20H2
Stored Murcko scaffold
n1cccc(c1)C2C=COC=3c4ccccc4O[CH]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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
98.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.299 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.68
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 · 845649