Structure of molecule 27401

Molecule card · MolClass #27401

26662886

26662886: 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
26662886Antifungal Pump Inhibitors · compound_name
MolClass ID
27401
InChIKey
NZFGENVBQCJTEX-UHFFFAOYSA-N
Canonical SMILES
O=C(C[n+]1ccc3c(c1)nnn3(c2ccccc2))c4ccc(cc4)Cl
Standard InChI
InChI=1S/C19H14ClN4O/c20-15-8-6-14(7-9-15)19(25)13-23-11-10-18-17(12-23)21-22-24(18)16-4-2-1-3-5-16/h1-12H,13H2/q+1
Stored Murcko scaffold
n1nn(-c2ccccc2)c3cc[n+](cc13)C[CH]c4ccccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
51.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
349.794 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.761
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 · 26662886