Structure of molecule 47977

Molecule card · MolClass #47977

24783087

24783087: 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
24783087Mitochondrial Fusion · compound_name
MolClass ID
47977
InChIKey
WAUJNVLYTSAOPE-UHFFFAOYSA-N
Canonical SMILES
CC(C)c2onc(C(=O)NCc1cccs1)c2[N+](=O)[O-]
Standard InChI
InChI=1S/C12H13N3O4S/c1-7(2)11-10(15(17)18)9(14-19-11)12(16)13-6-8-4-3-5-20-8/h3-5,7H,6H2,1-2H3,(H,13,16)
Stored Murcko scaffold
n1occc1[CH]NCc2sccc2

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
126.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.316 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.838
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 · 24783087