Molecule card · MolClass #32132

47201220

47201220: 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: 47201220Antifungal Pump Inhibitors · compound_name
MolClass ID: 32132
InChIKey: PKSGFGUEIRRUFZ-UHFFFAOYSA-N
Canonical SMILES: CCC(C=C2N(C)c1c3ccccc3(ccc1S2))=Cc5[n+](C)c4c6ccccc6(ccc4s5)
Standard InChI: InChI=1S/C29H25N2S2/c1-4-19(17-26-30(2)28-22-11-7-5-9-20(22)13-15-24(28)32-26)18-27-31(3)29-23-12-8-6-10-21(23)14-16-25(29)33-27/h5-18H,4H2,1-3H3/q+1
Stored Murcko scaffold: S1C(=CC=Cc2sc3ccc4ccccc4c3[nH+]2)Nc5c1ccc6ccccc65

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.01; 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 · 47201220