Structure of molecule 48236

Molecule card · MolClass #48236

24835958

24835958: 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
24835958Mitochondrial Fusion · compound_name
MolClass ID
48236
InChIKey
QGHMSZNWVDLOMT-UHFFFAOYSA-N
Canonical SMILES
CSCCC(NC(=NS(=O)(=O)c1ccc(cc1)Br)c2ccccc2)C(=O)O
Standard InChI
InChI=1S/C18H19BrN2O4S2/c1-26-12-11-16(18(22)23)20-17(13-5-3-2-4-6-13)21-27(24,25)15-9-7-14(19)8-10-15/h2-10,16H,11-12H2,1H3,(H,20,21)(H,22,23)
Stored Murcko scaffold
N(Sc1ccccc1)=Cc2ccccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
129.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
471.391 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.621
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 · 24835958