Structure of molecule 50276

Molecule card · MolClass #50276

17517428

17517428: 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
17517428Mitochondrial Fusion · compound_name
MolClass ID
50276
InChIKey
RKPHLGBKPQJMBC-CJLVFECKSA-N
Canonical SMILES
CC(NC(=O)C(=Cc1ccc(cc1)OC(F)F)c2ccccc2)c3ccccc3
Standard InChI
InChI=1S/C24H21F2NO2/c1-17(19-8-4-2-5-9-19)27-23(28)22(20-10-6-3-7-11-20)16-18-12-14-21(15-13-18)29-24(25)26/h2-17,24H,1H3,(H,27,28)/b22-16+
Stored Murcko scaffold
c1ccc(cc1)C=C([CH]NCc2ccccc2)c3ccccc3

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
38.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.422
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 · 17517428