Structure of molecule 47776

Molecule card · MolClass #47776

17509498

17509498: 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
17509498Mitochondrial Fusion · compound_name
MolClass ID
47776
InChIKey
KICACNOHWYSQPY-UHFFFAOYSA-N
Canonical SMILES
Cc2ccccc2(NC(=O)CSc1ccsc1[N+](=O)[O-])
Standard InChI
InChI=1S/C13H12N2O3S2/c1-9-4-2-3-5-10(9)14-12(16)8-20-11-6-7-19-13(11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
Stored Murcko scaffold
s1ccc(SC[CH]Nc2ccccc2)c1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
125.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.379 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.742
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 · 17509498