Molecule card · MolClass #31370

7975962

7975962: 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: 7975962Antifungal Pump Inhibitors · compound_name
MolClass ID: 31370
InChIKey: FSQMZTBSNBWMOW-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)c2nc(cs2)c3ccc(O)c(O)c3
Standard InChI: InChI=1S/C15H11NO3S/c17-11-4-1-9(2-5-11)15-16-12(8-20-15)10-3-6-13(18)14(19)7-10/h1-8,17-19H
Stored Murcko scaffold: n1c(scc1-c2ccccc2)-c3ccccc3

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.

24832468#48941
24824567#49114
Cc1ccc(c(C)c1)c1csc(n1)c1ccc(Cl)cc1#154888
CC(C)(C)c1ccc(cc1)c1scc(n1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C#154929
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c1csc(n1)c1ccc(Cl)cc1#154930

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.374; 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 · 7975962