Structure of molecule 43757

Molecule card · MolClass #43757

24834253

24834253: 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
24834253Mitochondrial Fusion · compound_name
MolClass ID
43757
InChIKey
CLIMBQWVAICHRE-UHFFFAOYSA-N
Canonical SMILES
Oc2ncc(cc2(NS(=O)(=O)c1ccccc1[N+](=O)[O-]))C(F)(F)F
Standard InChI
InChI=1S/C12H8F3N3O5S/c13-12(14,15)7-5-8(11(19)16-6-7)17-24(22,23)10-4-2-1-3-9(10)18(20)21/h1-6,17H,(H,16,19)
Stored Murcko scaffold
n1cccc(c1)NSc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
130.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.271 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.031
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 · 24834253