Structure of molecule 27374

Molecule card · MolClass #27374

26666504

26666504: 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
26666504Antifungal Pump Inhibitors · compound_name
MolClass ID
27374
InChIKey
XZQIKWYPMKXWAY-UHFFFAOYSA-O
Canonical SMILES
Cc2cc(C)n3nc([N+])c(N=Nc1ccccc1)c3(n2)
Standard InChI
InChI=1S/C14H14N6/c1-9-8-10(2)20-14(16-9)12(13(15)19-20)18-17-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,19)/p+1
Stored Murcko scaffold
N(=Nc1cnn2cccnc12)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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
82.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
267.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.449
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 · 26666504