Structure of molecule 33976

Molecule card · MolClass #33976

49732064

49732064: 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
49732064Antifungal Pump Inhibitors · compound_name
MolClass ID
33976
InChIKey
KQZBHKVQRMDTAK-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)Cc2nc3ccc(cc3(o2))C(=O)N4CCC(C4)N(C)C
Standard InChI
InChI=1S/C22H25N3O3/c1-24(2)17-10-11-25(14-17)22(26)16-6-9-19-20(13-16)28-21(23-19)12-15-4-7-18(27-3)8-5-15/h4-9,13,17H,10-12,14H2,1-3H3
Stored Murcko scaffold
n1c2ccc(cc2oc1Cc3ccccc3)[CH]N4CCCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
58.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.453 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.472
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 · 49732064