Structure of molecule 34469

Molecule card · MolClass #34469

47201526

47201526: 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
47201526Antifungal Pump Inhibitors · compound_name
MolClass ID
34469
InChIKey
OLBHSOXHEMBKTO-UHFFFAOYSA-N
Canonical SMILES
CCCCCCCCCCOC(=O)C[n+]3c1ccccc1n(C)c3(COc2cccc(C)c2)
Standard InChI
InChI=1S/C28H39N2O3/c1-4-5-6-7-8-9-10-13-19-32-28(31)21-30-26-18-12-11-17-25(26)29(3)27(30)22-33-24-16-14-15-23(2)20-24/h11-12,14-18,20H,4-10,13,19,21-22H2,1-3H3/q+1
Stored Murcko scaffold
O(c1ccccc1)Cc2[nH]c3ccccc3[nH+]2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
44.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.622 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.772
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 · 47201526