Molecule card · MolClass #32575

26730985

26730985: 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: 26730985Antifungal Pump Inhibitors · compound_name
MolClass ID: 32575
InChIKey: LFCAVZDSLWEEOX-UHFFFAOYSA-N
Canonical SMILES: Oc1ccnc2ccc(cc12)OC(F)(F)F
Standard InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)16-6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 229.156 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.886; 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 · 26730985