Structure of molecule 32075

Molecule card · MolClass #32075

24787782

24787782: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24787782Antifungal Pump Inhibitors · compound_name
24787782Mitochondrial Fusion · compound_name
MolClass ID
32075
InChIKey
MWJQXHZIUSMPSJ-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)NN=C2C(C)=Nc3ccccc3(NC2(=O))
Standard InChI
InChI=1S/C17H16N4O/c1-11-7-9-13(10-8-11)20-21-16-12(2)18-14-5-3-4-6-15(14)19-17(16)22/h3-10,20H,1-2H3,(H,19,21,22)
Stored Murcko scaffold
N1=CC(=NNc2ccccc2)[CH]Nc3ccccc13

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
5
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
65.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
292.336 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.24
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 · 24787782

  • Mitochondrial Fusion

    Dataset #19 · 24787782