Molecule card · MolClass #34167

85201179

85201179: 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: 85201179Antifungal Pump Inhibitors · compound_name
MolClass ID: 34167
InChIKey: XBTFHAPJSYGQRA-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)c5c(c2ccc(cc2)OCCN3CCOCC3)c4cc(ccc4s5)OC
Standard InChI: InChI=1S/C28H29NO4S/c1-30-23-5-3-4-21(18-23)28-27(25-19-24(31-2)10-11-26(25)34-28)20-6-8-22(9-7-20)33-17-14-29-12-15-32-16-13-29/h3-11,18-19H,12-17H2,1-2H3
Stored Murcko scaffold: O(c1ccc(cc1)-c2c(sc3ccccc32)-c4ccccc4)CCN5CCOCC5

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.

87345606#34166
87345616#34174
87345610#34181

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.418; 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 · 85201179