Structure of molecule 34208

Molecule card · MolClass #34208

51089733

51089733: 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
51089733Antifungal Pump Inhibitors · compound_name
MolClass ID
34208
InChIKey
GWAVODRMPDBYNC-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)c4cc(c2ccc(C)cc2)[n+](c3ccccc3)c(c4)c5ccc(C)cc5
Standard InChI
InChI=1S/C32H28N/c1-23-9-15-26(16-10-23)29-21-31(27-17-11-24(2)12-18-27)33(30-7-5-4-6-8-30)32(22-29)28-19-13-25(3)14-20-28/h4-22H,1-3H3/q+1
Stored Murcko scaffold
c1ccc(cc1)-c2cc(-c3ccccc3)[n+](-c4ccccc4)c(c2)-c5ccccc5

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
0
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
3.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
426.573 g/mol
CDK 2.12 · 2026-08-19
XLogP
11.312
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 · 51089733