Structure of molecule 33162

Molecule card · MolClass #33162

17505673

17505673: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
17505673Antifungal Pump Inhibitors · compound_name
MolClass ID
33162
InChIKey
QCZSQYDIDRYFHI-UHFFFAOYSA-N
Canonical SMILES
CC(NNc1ccccc1)=C2C(=O)N(C)C(=O)N(C)C2(=O)
Standard InChI
InChI=1S/C14H16N4O3/c1-9(15-16-10-7-5-4-6-8-10)11-12(19)17(2)14(21)18(3)13(11)20/h4-8,15-16H,1-3H3
Stored Murcko scaffold
[N]1[CH][N][CH]C([CH]1)=CNNc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
81.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.302 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.136
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 · 17505673