Molecule card · MolClass #33009

17414090

17414090: 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: 17414090Antifungal Pump Inhibitors · compound_name
MolClass ID: 33009
InChIKey: YBJUUAUZLDWNPE-CMDGGOBGSA-N
Canonical SMILES: CC1=CC(C=C(C)C1(=O))=NOC(=O)C=Cc2ccccc2
Standard InChI: InChI=1S/C17H15NO3/c1-12-10-15(11-13(2)17(12)20)18-21-16(19)9-8-14-6-4-3-5-7-14/h3-11H,1-2H3/b9-8+
Stored Murcko scaffold: N(O[CH]C=Cc1ccccc1)=C2C=C[CH]C=C2

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.

17414157#38600
17414925#40185
17509676#42600

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.831; 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 · 17414090