Structure of molecule 32228

Molecule card · MolClass #32228

49674299

49674299: 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
49674299Antifungal Pump Inhibitors · compound_name
MolClass ID
32228
InChIKey
BSRSXZINQLBUHG-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1cccc(c1)c3nnc2CCCCCn23
Standard InChI
InChI=1S/C13H14N4O2/c18-17(19)11-6-4-5-10(9-11)13-15-14-12-7-2-1-3-8-16(12)13/h4-6,9H,1-3,7-8H2
Stored Murcko scaffold
n1nc2n(c1-c3ccccc3)CCCCC2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
73.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
258.276 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.904
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 · 49674299