Structure of molecule 26543

Molecule card · MolClass #26543

56322776

56322776: 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
56322776Antifungal Pump Inhibitors · compound_name
MolClass ID
26543
InChIKey
JEHALSGITWXULY-UHFFFAOYSA-O
Canonical SMILES
Cc1ccc(cc1)C(=O)c3c2ccc(cc2[n+]([O-])n3(CCC[N+]))[N+](=O)[O-]
Standard InChI
InChI=1S/C18H18N4O4/c1-12-3-5-13(6-4-12)18(23)17-15-8-7-14(22(25)26)11-16(15)21(24)20(17)10-2-9-19/h3-8,11H,2,9-10,19H2,1H3/p+1
Stored Murcko scaffold
c1ccc(cc1)[CH]c2[nH][nH+]c3ccccc23

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
119.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.369 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.379
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 · 56322776