Structure of molecule 42485

Molecule card · MolClass #42485

14746318

14746318: 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
14746318Mitochondrial Fusion · compound_name
MolClass ID
42485
InChIKey
XCMMTCYZFGSLPG-UHFFFAOYSA-N
Canonical SMILES
CC1=CC(C=C(N1(C))C(F)(F)F)=C2C(=O)NC(NC2(=O))=S
Standard InChI
InChI=1S/C12H10F3N3O2S/c1-5-3-6(4-7(18(5)2)12(13,14)15)8-9(19)16-11(21)17-10(8)20/h3-4H,1-2H3,(H2,16,17,19,20,21)
Stored Murcko scaffold
C1=CC(C=CN1)=C2[CH]N[CH]N[CH]2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
93.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.288 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.133
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 14746318