Structure of molecule 45095

Molecule card · MolClass #45095

24813919

24813919: 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
24813919Mitochondrial Fusion · compound_name
MolClass ID
45095
InChIKey
KRUIGCCBHKYYDD-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)NN3C(=O)c4ccccc4(NC3(c2ccco2))
Standard InChI
InChI=1S/C19H17N3O4S/c1-13-8-10-14(11-9-13)27(24,25)21-22-18(17-7-4-12-26-17)20-16-6-3-2-5-15(16)19(22)23/h2-12,18,20-21H,1H3
Stored Murcko scaffold
o1cccc1C2Nc3ccccc3[CH]N2NSc4ccccc4

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
100.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.423 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.693
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 · 24813919