Molecule card · MolClass #32099

47201913

47201913: 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: 47201913Antifungal Pump Inhibitors · compound_name
MolClass ID: 32099
InChIKey: KGIGMCONNWRUGX-UHFFFAOYSA-N
Canonical SMILES: NC(=O)COC=2C(=O)c3ccccc3(OC=2(c1ccc(o1)Br))
Standard InChI: InChI=1S/C15H10BrNO5/c16-11-6-5-10(21-11)14-15(20-7-12(17)18)13(19)8-3-1-2-4-9(8)22-14/h1-6H,7H2,(H2,17,18)
Stored Murcko scaffold: o1cccc1C=2Oc3ccccc3[CH]C2

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.

24788631#28095
24809145#42513
24795169#43410
24809391#45594

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.148 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.034; 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 · 47201913