Molecule card · MolClass #26947

4247012

4247012: 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: 4247012Antifungal Pump Inhibitors · compound_name
MolClass ID: 26947
InChIKey: OEIQCWWCUVZCJZ-WIFMTJFVSA-N
Canonical SMILES: CC=CC=[N+]([O-])C(C)C(=NO)c1ccc(F)cc1
Standard InChI: InChI=1S/C13H15FN2O2/c1-3-4-9-16(18)10(2)13(15-17)11-5-7-12(14)8-6-11/h3-10,17H,1-2H3/b4-3+,15-13-,16-9-
Stored Murcko scaffold: c1ccccc1

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: 0; 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: 58.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 250.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.31; 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 · 4247012