Structure of molecule 29563

Molecule card · MolClass #29563

17410964

17410964: 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
17410964Antifungal Pump Inhibitors · compound_name
MolClass ID
29563
InChIKey
IDFWJCUNWVMQIL-UHFFFAOYSA-N
Canonical SMILES
C#CCSc3nnc(c2cc1c(nn(C)c1s2)C(F)(F)F)n3(C)
Standard InChI
InChI=1S/C13H10F3N5S2/c1-4-5-22-12-18-17-10(20(12)2)8-6-7-9(13(14,15)16)19-21(3)11(7)23-8/h1,6H,5H2,2-3H3
Stored Murcko scaffold
n1nc([nH]c1)-c2sc3[nH]ncc3c2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
102.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.38 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.844
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 · 17410964