Structure of molecule 51754

Molecule card · MolClass #51754

14730001

14730001: 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
14730001Mitochondrial Fusion · compound_name
MolClass ID
51754
InChIKey
GZHBVHDXEFDKJL-UHFFFAOYSA-N
Canonical SMILES
Cn3nc(c2cc(NC(=O)OCc1ccc(F)cc1)sc23)C(F)(F)F
Standard InChI
InChI=1S/C15H11F4N3O2S/c1-22-13-10(12(21-22)15(17,18)19)6-11(25-13)20-14(23)24-7-8-2-4-9(16)5-3-8/h2-6H,7H2,1H3,(H,20,23)
Stored Murcko scaffold
n1cc2cc(sc2[nH]1)N[CH]OCc3ccccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
84.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
373.327 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.468
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 · 14730001