Structure of molecule 34525

Molecule card · MolClass #34525

26671408

26671408: 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
26671408Antifungal Pump Inhibitors · compound_name
MolClass ID
34525
InChIKey
FDATVVQAQIPPAG-OWOJBTEDSA-N
Canonical SMILES
O=C3NC(=O)C(=CC=CC2=COc1ccc(cc1C2(=O))Br)C(=O)N3
Standard InChI
InChI=1S/C16H9BrN2O5/c17-9-4-5-12-11(6-9)13(20)8(7-24-12)2-1-3-10-14(21)18-16(23)19-15(10)22/h1-7H,(H2,18,19,21,22,23)/b2-1+
Stored Murcko scaffold
O1C=C(C=CC=C2[CH]N[CH]N[CH]2)[CH]c3ccccc13

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
101.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.157 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.548
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 26671408