Molecule card · MolClass #34523

26724609

26724609: 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: 26724609Antifungal Pump Inhibitors · compound_name
MolClass ID: 34523
InChIKey: YYYYYCXSVPVSEK-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CSC5=Nc2ccccc2C4=NC(CC(=O)NCc3ccco3)C(=O)N45
Standard InChI: InChI=1S/C25H22N4O3S/c1-16-8-10-17(11-9-16)15-33-25-28-20-7-3-2-6-19(20)23-27-21(24(31)29(23)25)13-22(30)26-14-18-5-4-12-32-18/h2-12,21H,13-15H2,1H3,(H,26,30)
Stored Murcko scaffold: N=1c2ccccc2C3=NC([CH]N3C1SCc4ccccc4)C[CH]NCc5occc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.615; 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 · 26724609