Molecule card · MolClass #35484

858697

858697: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 858697Antifungal Pump Inhibitors · compound_name
MolClass ID: 35484
InChIKey: INNPULHEBQHBNL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)C3=C(O)C(=O)N(CCN(C)C)C3(c2cccc(OC)c2(OC))
Standard InChI: InChI=1S/C24H28N2O6/c1-25(2)13-14-26-20(17-7-6-8-18(31-4)23(17)32-5)19(22(28)24(26)29)21(27)15-9-11-16(30-3)12-10-15/h6-12,20,28H,13-14H2,1-5H3
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
859897#35477

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.78; 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 · 858697