Structure of molecule 50399

Molecule card · MolClass #50399

17513605

17513605: 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
17513605Mitochondrial Fusion · compound_name
MolClass ID
50399
InChIKey
CZBXCNIZJYDXHG-SOFGYWHQSA-N
Canonical SMILES
Oc1ccccc1C(=O)C=Cc2ccc3OCCCOc3(c2)
Standard InChI
InChI=1S/C18H16O4/c19-15-5-2-1-4-14(15)16(20)8-6-13-7-9-17-18(12-13)22-11-3-10-21-17/h1-2,4-9,12,19H,3,10-11H2/b8-6+
Stored Murcko scaffold
O1c2ccc(C=C[CH]c3ccccc3)cc2OCCC1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
55.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
296.318 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.581
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 · 17513605