Structure of molecule 28975

Molecule card · MolClass #28975

17508385

17508385: 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
17508385Antifungal Pump Inhibitors · compound_name
MolClass ID
28975
InChIKey
XWKFGJPXWSWHDR-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1[N+](=O)[O-])C(=O)n3nnc2ccccc23
Standard InChI
InChI=1S/C14H10N4O3/c1-9-6-7-10(8-13(9)18(20)21)14(19)17-12-5-3-2-4-11(12)15-16-17/h2-8H,1H3
Stored Murcko scaffold
n1nn([CH]c2ccccc2)c3ccccc13

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
90.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
282.255 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.601
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 · 17508385