Molecule card · MolClass #34113

87345604

87345604: 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: 87345604Antifungal Pump Inhibitors · compound_name
MolClass ID: 34113
InChIKey: YMSXBMKZFMDQFV-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1c5c(c2ccc(cc2)OCCN3CCCCC3)c4ccccc4s5
Standard InChI: InChI=1S/C28H29NO2S/c1-30-25-11-5-3-9-23(25)28-27(24-10-4-6-12-26(24)32-28)21-13-15-22(16-14-21)31-20-19-29-17-7-2-8-18-29/h3-6,9-16H,2,7-8,17-20H2,1H3
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
87345615#34114

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.767; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 87345604