Molecule card · MolClass #34898

49716857

49716857: 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: 49716857Antifungal Pump Inhibitors · compound_name
MolClass ID: 34898
InChIKey: HSPHQJBBYPWGKW-OUKQBFOZSA-N
Canonical SMILES: CCOc3ccccc3(C=Cc1onc(C)c1S(=O)(=O)N2CCC(CC2)C(=O)N(CC)CC)
Standard InChI: InChI=1S/C24H33N3O5S/c1-5-26(6-2)24(28)20-14-16-27(17-15-20)33(29,30)23-18(4)25-32-22(23)13-12-19-10-8-9-11-21(19)31-7-3/h8-13,20H,5-7,14-17H2,1-4H3/b13-12+
Stored Murcko scaffold: n1oc(C=Cc2ccccc2)c(SN3CCCCC3)c1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.225; 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 · 49716857