Molecule card · MolClass #33262

49730821

49730821: 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: 49730821Antifungal Pump Inhibitors · compound_name
MolClass ID: 33262
InChIKey: BOEFFZWUVURGLA-UHFFFAOYSA-N
Canonical SMILES: Cc4ccccc4(NC(=O)c2nn(C)c3c1ccccc1S(=O)(=O)Cc23)
Standard InChI: InChI=1S/C19H17N3O3S/c1-12-7-3-5-9-15(12)20-19(23)17-14-11-26(24,25)16-10-6-4-8-13(16)18(14)22(2)21-17/h3-10H,11H2,1-2H3,(H,20,23)
Stored Murcko scaffold: n1[nH]c2-c3ccccc3SCc2c1[CH]Nc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.686; 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 · 49730821