Structure of molecule 30443

Molecule card · MolClass #30443

4244346

4244346: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
4244346Antifungal Pump Inhibitors · compound_name
4244346Mitochondrial Fusion · compound_name
MolClass ID
30443
InChIKey
YHOVOADEKFPQCK-UHFFFAOYSA-N
Canonical SMILES
O=C(CC1CCS(=O)(=O)C1)Nc2cccnc2(O)
Standard InChI
InChI=1S/C11H14N2O4S/c14-10(6-8-3-5-18(16,17)7-8)13-9-2-1-4-12-11(9)15/h1-2,4,8H,3,5-7H2,(H,12,15)(H,13,14)
Stored Murcko scaffold
n1cccc(c1)N[CH]CC2CSCC2

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
104.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
270.306 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.735
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 4244346

  • Mitochondrial Fusion

    Dataset #19 · 4244346