Structure of molecule 31933

Molecule card · MolClass #31933

22404746

22404746: 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
22404746Antifungal Pump Inhibitors · compound_name
22404746Mitochondrial Fusion · compound_name
MolClass ID
31933
InChIKey
OQLVGYYGZXUMTL-WEVVVXLNSA-N
Canonical SMILES
CNC2=CC=C(C=C(C(=O)C=Cc1ccc(cc1(OC))OC)C2(=O))Br
Standard InChI
InChI=1S/C19H18BrNO4/c1-21-16-8-6-13(20)10-15(19(16)23)17(22)9-5-12-4-7-14(24-2)11-18(12)25-3/h4-11H,1-3H3,(H,21,23)/b9-5+
Stored Murcko scaffold
C=1C=CC=C([CH]C1)[CH]C=Cc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
64.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.255 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.157
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 · 22404746

  • Mitochondrial Fusion

    Dataset #19 · 22404746