Molecule card · MolClass #31607

26727256

26727256: 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: 26727256Antifungal Pump Inhibitors · compound_name
MolClass ID: 31607
InChIKey: BBWPNXUCVAHUPG-UHFFFAOYSA-N
Canonical SMILES: OCCSc1ccc(c(n1)SCCO)[N+](=O)[O-]
Standard InChI: InChI=1S/C9H12N2O4S2/c12-3-5-16-8-2-1-7(11(14)15)9(10-8)17-6-4-13/h1-2,12-13H,3-6H2
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.776; 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 · 26727256