Structure of molecule 46096

Molecule card · MolClass #46096

24830488

24830488: 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
24830488Mitochondrial Fusion · compound_name
MolClass ID
46096
InChIKey
IRZIKDFRYPUJRB-UHFFFAOYSA-N
Canonical SMILES
COCCN(C(=O)CSc1ncc(cc1Cl)C(F)(F)F)C=3C(=O)NC(=O)N(Cc2ccccc2)C=3(N)
Standard InChI
InChI=1S/C22H21ClF3N5O4S/c1-35-8-7-30(16(32)12-36-20-15(23)9-14(10-28-20)22(24,25)26)17-18(27)31(21(34)29-19(17)33)11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12,27H2,1H3,(H,29,33,34)
Stored Murcko scaffold
n1ccccc1SC[CH][N]C=2[CH]N[CH]N(C2)Cc3ccccc3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
143.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
543.948 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.528
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 · 24830488