Structure of molecule 33850

Molecule card · MolClass #33850

7974336

7974336: 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
7974336Antifungal Pump Inhibitors · compound_name
MolClass ID
33850
InChIKey
ZNWPRAYOWJVCQE-UHFFFAOYSA-N
Canonical SMILES
CC(C)N1C(C)=CC(C=C1C(F)(F)F)=C2C(=O)NC(=O)NC2(=O)
Standard InChI
InChI=1S/C14H14F3N3O3/c1-6(2)20-7(3)4-8(5-9(20)14(15,16)17)10-11(21)18-13(23)19-12(10)22/h4-6H,1-3H3,(H2,18,19,21,22,23)
Stored Murcko scaffold
C1=CC(C=CN1)=C2[CH]N[CH]N[CH]2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
78.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.275 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.765
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 · 7974336