Structure of molecule 34526

Molecule card · MolClass #34526

26671430

26671430: 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
26671430Antifungal Pump Inhibitors · compound_name
MolClass ID
34526
InChIKey
NUFKCEBGECCOBV-AUWJEWJLSA-N
Canonical SMILES
Cc2cc(C=C1C(=O)NC(=S)S1)c(C)n2c3cccc(O)c3
Standard InChI
InChI=1S/C16H14N2O2S2/c1-9-6-11(7-14-15(20)17-16(21)22-14)10(2)18(9)12-4-3-5-13(19)8-12/h3-8,19H,1-2H3,(H,17,20,21)/b14-7-
Stored Murcko scaffold
S1[CH]N[CH]C1=Cc2ccn(c2)-c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
111.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.373
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 · 26671430