Structure of molecule 48795

Molecule card · MolClass #48795

14737028

14737028: 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
14737028Mitochondrial Fusion · compound_name
MolClass ID
48795
InChIKey
LPFQBTGIDGQDSG-NTEUORMPSA-N
Canonical SMILES
COc3cc(C=C1N=C(OC1(=O))C2CCCCC2)cc(OC)c3(OC)
Standard InChI
InChI=1S/C19H23NO5/c1-22-15-10-12(11-16(23-2)17(15)24-3)9-14-19(21)25-18(20-14)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3/b14-9+
Stored Murcko scaffold
N=1C([CH]OC1C2CCCCC2)=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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
66.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
345.39 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.451
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 14737028