Structure of molecule 32986

Molecule card · MolClass #32986

24819803

24819803: 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
24819803Antifungal Pump Inhibitors · compound_name
24819803Mitochondrial Fusion · compound_name
MolClass ID
32986
InChIKey
PXPVNCWPZANXFM-UHFFFAOYSA-N
Canonical SMILES
CCc1c(nc(O)n1(CC))C(C)S(=O)(=O)c2ccccc2
Standard InChI
InChI=1S/C15H20N2O3S/c1-4-13-14(16-15(18)17(13)5-2)11(3)21(19,20)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3,(H,16,18)
Stored Murcko scaffold
n1c[nH]cc1CSc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
80.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.398 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.847
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 · 24819803

  • Mitochondrial Fusion

    Dataset #19 · 24819803