Structure of molecule 41834

Molecule card · MolClass #41834

17412055

17412055: 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
17412055Mitochondrial Fusion · compound_name
MolClass ID
41834
InChIKey
KGYSXGKRQGJXAB-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)NNC(=O)c4cc3c2ccccc2n(C)c3s4
Standard InChI
InChI=1S/C19H17N3O4S2/c1-22-16-6-4-3-5-14(16)15-11-17(27-19(15)22)18(23)20-21-28(24,25)13-9-7-12(26-2)8-10-13/h3-11,21H,1-2H3,(H,20,23)
Stored Murcko scaffold
S(NN[CH]c1sc2[nH]c3ccccc3c2c1)c4ccccc4

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
126.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
415.489 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.55
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 · 17412055