Molecule card · MolClass #26381

26726145

26726145: 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: 26726145Antifungal Pump Inhibitors · compound_name
MolClass ID: 26381
InChIKey: ORUSSCAZYPBUJH-MHWRWJLKSA-N
Canonical SMILES: ON=C3CCCc2c3(nc(c1ccccc1(F))n2(O))
Standard InChI: InChI=1S/C13H12FN3O2/c14-9-5-2-1-4-8(9)13-15-12-10(16-18)6-3-7-11(12)17(13)19/h1-2,4-5,18-19H,3,6-7H2/b16-10+
Stored Murcko scaffold: n1c2[CH]CCCc2[nH]c1-c3ccccc3

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.

856179#52433
On1c2CCCC(=O)c2nc1c1ccccc1#154357

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.544; 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 · 26726145