Molecule card · MolClass #34174

87345616

87345616: 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: 87345616Antifungal Pump Inhibitors · compound_name
MolClass ID: 34174
InChIKey: IYMNTEAJVFVBIO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc5c(c1)c(c2ccc(cc2)OCCN3CCOCC3)c(c4cc(cc(c4)OC)OC)s5
Standard InChI: InChI=1S/C29H31NO5S/c1-31-23-8-9-27-26(19-23)28(29(36-27)21-16-24(32-2)18-25(17-21)33-3)20-4-6-22(7-5-20)35-15-12-30-10-13-34-14-11-30/h4-9,16-19H,10-15H2,1-3H3
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
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.333; 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 · 87345616