Structure of molecule 33926

Molecule card · MolClass #33926

47197667

47197667: 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
47197667Antifungal Pump Inhibitors · compound_name
MolClass ID
33926
InChIKey
HQVPQNFWKWUNCD-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(O)c(c1)CN3CCN(CCCc2ccccc2)C(CCO)C3
Standard InChI
InChI=1S/C23H32N2O3/c1-28-22-9-10-23(27)20(16-22)17-24-13-14-25(21(18-24)11-15-26)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,21,26-27H,5,8,11-15,17-18H2,1H3
Stored Murcko scaffold
c1ccc(cc1)CN2CCN(CC2)CCCc3ccccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
56.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.513 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.837
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 · 47197667