Structure of molecule 33223

Molecule card · MolClass #33223

22413468

22413468: 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
22413468Antifungal Pump Inhibitors · compound_name
MolClass ID
33223
InChIKey
PNIQDALMXTWOSU-UHFFFAOYSA-N
Canonical SMILES
CN(C)C(=O)c3ccc4NC(c1ccccc1)C5C2CCC(C2)C5(c4(c3))
Standard InChI
InChI=1S/C23H26N2O/c1-25(2)23(26)17-10-11-19-18(13-17)20-15-8-9-16(12-15)21(20)22(24-19)14-6-4-3-5-7-14/h3-7,10-11,13,15-16,20-22,24H,8-9,12H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2Nc3ccccc3C4C5CCC(C5)C24

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
32.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
346.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.938
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22413468