Molecule card · MolClass #31632

26730400

26730400: 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: 26730400Antifungal Pump Inhibitors · compound_name
MolClass ID: 31632
InChIKey: RIEQFZNMJXZNHL-UHFFFAOYSA-N
Canonical SMILES: C#CCOC(=O)Nc1cnccc1C(F)(F)F
Standard InChI: InChI=1S/C10H7F3N2O2/c1-2-5-17-9(16)15-8-6-14-4-3-7(8)10(11,12)13/h1,3-4,6H,5H2,(H,15,16)
Stored Murcko scaffold: n1ccccc1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.17 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.388; 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 · 26730400