Structure of molecule 32744

Molecule card · MolClass #32744

17511211

17511211: 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
17511211Antifungal Pump Inhibitors · compound_name
17511211Mitochondrial Fusion · compound_name
MolClass ID
32744
InChIKey
ZGFOIIBQQHRVIV-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)NN2C(=O)c3ccccc3(NC2(c1cccc(O)c1))
Standard InChI
InChI=1S/C17H17N3O4/c1-2-24-17(23)19-20-15(11-6-5-7-12(21)10-11)18-14-9-4-3-8-13(14)16(20)22/h3-10,15,18,21H,2H2,1H3,(H,19,23)
Stored Murcko scaffold
[N]1[CH]c2ccccc2NC1c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
90.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.335 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.202
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 · 17511211

  • Mitochondrial Fusion

    Dataset #19 · 17511211