Structure of molecule 44893

Molecule card · MolClass #44893

14718802

14718802: 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
14718802Mitochondrial Fusion · compound_name
MolClass ID
44893
InChIKey
XFXXHPSXNGEAJU-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)C1CCC3(CC1)(C(Nc2cccc(c2)C(F)(F)F)=NC(N3(CC#N))=S)
Standard InChI
InChI=1S/C21H25F3N4S/c1-19(2,3)14-7-9-20(10-8-14)17(27-18(29)28(20)12-11-25)26-16-6-4-5-15(13-16)21(22,23)24/h4-6,13-14H,7-10,12H2,1-3H3,(H,26,27,29)
Stored Murcko scaffold
N=1[CH][N]C2(C1Nc3ccccc3)CCCCC2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
83.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
422.512 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.668
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 · 14718802