Molecule card · MolClass #35477

859897

859897: 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: 859897Antifungal Pump Inhibitors · compound_name
MolClass ID: 35477
InChIKey: UYWXNRIWDMNPBP-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)C3=C(O)C(=O)N(CCN(C)C)C3(c2ccccc2)
Standard InChI: InChI=1S/C23H25ClN2O4/c1-4-30-18-11-10-16(14-17(18)24)21(27)19-20(15-8-6-5-7-9-15)26(13-12-25(2)3)23(29)22(19)28/h5-11,14,20,28H,4,12-13H2,1-3H3
Stored Murcko scaffold: [N]1[CH]C=C([CH]c2ccccc2)C1c3ccccc3

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.

4393-0101#24924
858697#35484

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.909 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.263; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 859897