Molecule card · MolClass #35051

17507277

17507277: 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: 17507277Antifungal Pump Inhibitors · compound_name
MolClass ID: 35051
InChIKey: UKXKGSUKQGIYCM-UHFFFAOYSA-N
Canonical SMILES: COc4ccc5cc(CN(Cc1ccc2OCOc2(c1))C(Nc3ccccc3(C(=O)OC))=S)c(O)nc5(c4)
Standard InChI: InChI=1S/C28H25N3O6S/c1-34-20-9-8-18-12-19(26(32)29-23(18)13-20)15-31(14-17-7-10-24-25(11-17)37-16-36-24)28(38)30-22-6-4-3-5-21(22)27(33)35-2/h3-13H,14-16H2,1-2H3,(H,29,32)(H,30,38)
Stored Murcko scaffold: n1cc(cc2ccccc12)CN([CH]Nc3ccccc3)Cc4ccc5OCOc5c4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.868; 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 · 17507277