Molecule card · MolClass #31633

4255532

4255532: 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: 4255532Antifungal Pump Inhibitors · compound_name
MolClass ID: 31633
InChIKey: MNIXGMBBZGJXPJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)OC=1c2ccccc2(OC(=O)C=1Br)
Standard InChI: InChI=1S/C11H7BrO5/c1-15-11(14)17-9-6-4-2-3-5-7(6)16-10(13)8(9)12/h2-5H,1H3
Stored Murcko scaffold: O1[CH]C=Cc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.074 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.808; 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 · 4255532