Structure of molecule 33935

Molecule card · MolClass #33935

858980

858980: 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
858980Antifungal Pump Inhibitors · compound_name
MolClass ID
33935
InChIKey
GXTIBNUMZNOKKN-QGZVFWFLSA-N
Canonical SMILES
[N-]=[N+]=CC(=O)CNC(=O)C(Cc1ccccc1)N2C(=O)c3ccccc3(C2(=O))
Standard InChI
InChI=1S/C20H16N4O4/c21-23-12-14(25)11-22-18(26)17(10-13-6-2-1-3-7-13)24-19(27)15-8-4-5-9-16(15)20(24)28/h1-9,12,17H,10-11H2,(H,22,26)/t17-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)CCn2cc3ccccc3c2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
83.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
376.366 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.664
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 · 858980