Structure of molecule 30178

Molecule card · MolClass #30178

26666769

26666769: 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
26666769Antifungal Pump Inhibitors · compound_name
MolClass ID
30178
InChIKey
UDSHJJLSLFLOEZ-UHFFFAOYSA-N
Canonical SMILES
CSc2nc(N)c(N=Nc1ccc(cc1)[As](=O)(O)O)c(O)n2
Standard InChI
InChI=1S/C11H12AsN5O4S/c1-22-11-14-9(13)8(10(18)15-11)17-16-7-4-2-6(3-5-7)12(19,20)21/h2-5H,1H3,(H2,19,20,21)(H3,13,14,15,18)
Stored Murcko scaffold
N(=Nc1ccccc1)c2cncnc2

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
179.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.232 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.635
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 · 26666769