Structure of molecule 47456

Molecule card · MolClass #47456

24816684

24816684: 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
24816684Mitochondrial Fusion · compound_name
MolClass ID
47456
InChIKey
PZYGEJKLJAIPRZ-CSKARUKUSA-N
Canonical SMILES
O=C(Nc1ccccc1)C2CCCN2(C=CC(=O)C(F)(F)F)
Standard InChI
InChI=1S/C15H15F3N2O2/c16-15(17,18)13(21)8-10-20-9-4-7-12(20)14(22)19-11-5-2-1-3-6-11/h1-3,5-6,8,10,12H,4,7,9H2,(H,19,22)/b10-8+
Stored Murcko scaffold
c1ccc(cc1)N[CH]C2NCCC2

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
49.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
312.288 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.918
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 · 24816684