Structure of molecule 33224

Molecule card · MolClass #33224

49643278

49643278: 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
49643278Antifungal Pump Inhibitors · compound_name
MolClass ID
33224
InChIKey
DUWPTYAIFLWUBO-UHFFFAOYSA-N
Canonical SMILES
CC(O)CNc3nc2c(C(=O)N(Cc1ccc(cc1)Br)C(=O)N2(C))n3(C)
Standard InChI
InChI=1S/C17H20BrN5O3/c1-10(24)8-19-16-20-14-13(21(16)2)15(25)23(17(26)22(14)3)9-11-4-6-12(18)7-5-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)
Stored Murcko scaffold
n1c[nH]c2[CH]N([CH][N]c12)Cc3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
90.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
422.277 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.244
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 · 49643278