Molecule card · MolClass #35109

17503749

17503749: 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: 17503749Antifungal Pump Inhibitors · compound_name
MolClass ID: 35109
InChIKey: DENLZIAJQZBMBG-VULFUBBASA-N
Canonical SMILES: CC(C(=O)NN=Cc1ccc(cc1)OCC(=O)NCc2ccco2)SCc3ccccc3
Standard InChI: InChI=1S/C24H25N3O4S/c1-18(32-17-20-6-3-2-4-7-20)24(29)27-26-14-19-9-11-21(12-10-19)31-16-23(28)25-15-22-8-5-13-30-22/h2-14,18H,15-17H2,1H3,(H,25,28)(H,27,29)/b26-14+
Stored Murcko scaffold: N(=Cc1ccc(OC[CH]NCc2occc2)cc1)N[CH]CSCc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.017; 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 · 17503749