Structure of molecule 27411

Molecule card · MolClass #27411

26667273

26667273: 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
26667273Antifungal Pump Inhibitors · compound_name
MolClass ID
27411
InChIKey
QPWJAIUKYMKWGA-UHFFFAOYSA-N
Canonical SMILES
O=Nc2c(nc1ncccn12)c3cccc(c3)[N+](=O)[O-]
Standard InChI
InChI=1S/C12H7N5O3/c18-15-11-10(14-12-13-5-2-6-16(11)12)8-3-1-4-9(7-8)17(19)20/h1-7H
Stored Murcko scaffold
n1cccn2cc(nc12)-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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
102.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
269.216 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.723
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 · 26667273