Structure of molecule 48520

Molecule card · MolClass #48520

14729703

14729703: 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
14729703Mitochondrial Fusion · compound_name
MolClass ID
48520
InChIKey
JWKKQADNRMZYJD-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C(NC(=O)c1ccc(cc1)OC)(N2CCCC2(=O))C(F)(F)F
Standard InChI
InChI=1S/C17H19F3N2O5/c1-3-27-15(25)16(17(18,19)20,22-10-4-5-13(22)23)21-14(24)11-6-8-12(26-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H,21,24)
Stored Murcko scaffold
c1ccc(cc1)[CH]NCN2[CH]CCC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
84.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
388.339 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.869
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 · 14729703