Structure of molecule 32841

Molecule card · MolClass #32841

22408172

22408172: 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
22408172Antifungal Pump Inhibitors · compound_name
MolClass ID
32841
InChIKey
XYQOHLSKJGPUEZ-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(c(C)n1c2ccccc2(F))C=3CSC(=NN=3)NC4CC4
Standard InChI
InChI=1S/C18H19FN4S/c1-11-9-14(12(2)23(11)17-6-4-3-5-15(17)19)16-10-24-18(22-21-16)20-13-7-8-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,22)
Stored Murcko scaffold
N=1N=C(c2ccn(c2)-c3ccccc3)CSC1NC4CC4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
66.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.645
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 · 22408172