Molecule card · MolClass #30557

49673534

49673534: 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: 49673534Antifungal Pump Inhibitors · compound_name
MolClass ID: 30557
InChIKey: XSYGEUDRWBGQFE-NTUHNPAUSA-N
Canonical SMILES: CCC2(C)(NC(=O)N(N=Cc1ccc(C)s1)C2(=O))
Standard InChI: InChI=1S/C12H15N3O2S/c1-4-12(3)10(16)15(11(17)14-12)13-7-9-6-5-8(2)18-9/h5-7H,4H2,1-3H3,(H,14,17)/b13-7+
Stored Murcko scaffold: N(=Cc1sccc1)N2[CH]NC[CH]2

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: 90.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.479; 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 · 49673534