Molecule card · MolClass #34114

87345615

87345615: 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: 87345615Antifungal Pump Inhibitors · compound_name
MolClass ID: 34114
InChIKey: RXXIZKWGZYFLCL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc5c(c1)c(c2ccc(cc2)OCCN3CCCCC3)c(c4cc(cc(c4)OC)OC)s5
Standard InChI: InChI=1S/C30H33NO4S/c1-32-24-11-12-28-27(20-24)29(30(36-28)22-17-25(33-2)19-26(18-22)34-3)21-7-9-23(10-8-21)35-16-15-31-13-5-4-6-14-31/h7-12,17-20H,4-6,13-16H2,1-3H3
Stored Murcko scaffold: O(c1ccc(cc1)-c2c(sc3ccccc32)-c4ccccc4)CCN5CCCCC5

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.

87345612#34112
87345604#34113

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 68.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.597; 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 · 87345615