Molecule card · MolClass #34181

87345610

87345610: 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: 87345610Antifungal Pump Inhibitors · compound_name
MolClass ID: 34181
InChIKey: AGOODVSYRWQLSY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc5c(c1)c(c2ccc(cc2)OCCN3CCOCC3)c(c4ccccc4(OC))s5
Standard InChI: InChI=1S/C28H29NO4S/c1-30-22-11-12-26-24(19-22)27(28(34-26)23-5-3-4-6-25(23)31-2)20-7-9-21(10-8-20)33-18-15-29-13-16-32-17-14-29/h3-12,19H,13-18H2,1-2H3
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
85201179#34167
87345616#34174

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 · 87345610