Molecule card · MolClass #30237

4256390

4256390: 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: 4256390Antifungal Pump Inhibitors · compound_name
MolClass ID: 30237
InChIKey: MNHJRYSNYUHZPZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1(CNS(C)(=O)=O))C3=NN(C)C(=O)c2ccccc23
Standard InChI: InChI=1S/C18H19N3O3S/c1-12-8-9-13(10-14(12)11-19-25(3,23)24)17-15-6-4-5-7-16(15)18(22)21(2)20-17/h4-10,19H,11H2,1-3H3
Stored Murcko scaffold: n1nc(-c2ccccc2)c3ccccc3c1

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.

1721115#16165
49679437#28914
24807811#32473
14722464#48654
24782553#49825
17504225#50708
17433125#50752
860311#52375

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.267; 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 · 4256390