Molecule card · MolClass #26922

26663278

26663278: 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: 26663278Antifungal Pump Inhibitors · compound_name
MolClass ID: 26922
InChIKey: FRWSBEHAJMAXNB-UHFFFAOYSA-N
Canonical SMILES: CC(C)c2nc4c(c1CCCc12)c3ncnc(c3s4)SCC(N)=O
Standard InChI: InChI=1S/C17H18N4OS2/c1-8(2)13-10-5-3-4-9(10)12-14-15(24-16(12)21-13)17(20-7-19-14)23-6-11(18)22/h7-8H,3-6H2,1-2H3,(H2,18,22)
Stored Murcko scaffold: n1cnc2c(sc3ncc4c(c32)CCC4)c1

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.

24796187#36306
17512942#42443

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 135.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.531; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 26663278