Molecule card · MolClass #33487

24833615

24833615: 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: 24833615Antifungal Pump Inhibitors · compound_name
MolClass ID: 33487
InChIKey: UBPPSOBNDLDLMY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c(cc(c(OCC(=O)O)c2(n1))Cl)Cl
Standard InChI: InChI=1S/C12H9Cl2NO3/c1-6-2-3-7-8(13)4-9(14)12(11(7)15-6)18-5-10(16)17/h2-4H,5H2,1H3,(H,16,17)
Stored Murcko scaffold: n1cccc2ccccc12

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.111 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.981; 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 · 24833615