Structure of molecule 28883

Molecule card · MolClass #28883

4256675

4256675: 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
4256675Antifungal Pump Inhibitors · compound_name
MolClass ID
28883
InChIKey
RYOJLOODBMTBPX-UHFFFAOYSA-N
Canonical SMILES
O=C(O)Cc2nc3nc1CCCCc1c(O)n3(n2)
Standard InChI
InChI=1S/C11H12N4O3/c16-9(17)5-8-13-11-12-7-4-2-1-3-6(7)10(18)15(11)14-8/h18H,1-5H2,(H,16,17)
Stored Murcko scaffold
n1cnn2cc3c(nc12)CCCC3

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
6
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
100.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
248.238 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.673
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 · 4256675