Molecule card · MolClass #31648

859731

859731: 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: 859731Antifungal Pump Inhibitors · compound_name
MolClass ID: 31648
InChIKey: OGCRDKWOKYUQCM-DEOSSOPVSA-N
Canonical SMILES: CCCCOC(=O)C4=C(N)OC=1CC(C)(C)CC(=O)C=1C34(C(=O)N(C)c2ccccc23)
Standard InChI: InChI=1S/C24H28N2O5/c1-5-6-11-30-21(28)19-20(25)31-17-13-23(2,3)12-16(27)18(17)24(19)14-9-7-8-10-15(14)26(4)22(24)29/h7-10H,5-6,11-13,25H2,1-4H3/t24-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(C=COC3=C2[CH]CCC3)c4ccccc14

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.

860121#44988
860195#48078

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.837; 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 · 859731