Structure of molecule 34411

Molecule card · MolClass #34411

49647168

49647168: 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
49647168Antifungal Pump Inhibitors · compound_name
MolClass ID
34411
InChIKey
ABSUVJKECLPASA-UHFFFAOYSA-N
Canonical SMILES
CCCCCCCCCCOC(=O)Cn3c1ccccc1[n+](C)c3(COc2ccc(cc2)Cl)
Standard InChI
InChI=1S/C27H36ClN2O3/c1-3-4-5-6-7-8-9-12-19-32-27(31)20-30-25-14-11-10-13-24(25)29(2)26(30)21-33-23-17-15-22(28)16-18-23/h10-11,13-18H,3-9,12,19-21H2,1-2H3/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
472.04 g/mol
CDK 2.12 · 2026-08-19
XLogP
9.469
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 · 49647168