Molecule card · MolClass #35023

17508583

17508583: 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: 17508583Antifungal Pump Inhibitors · compound_name
MolClass ID: 35023
InChIKey: PJPAFLGFCXGCRU-UHFFFAOYSA-N
Canonical SMILES: CCN4c1ccccc1SC4(=Cc3ccc2cc(C)ccc2[n+]3(CC))
Standard InChI: InChI=1S/C22H23N2S/c1-4-23-18(12-11-17-14-16(3)10-13-19(17)23)15-22-24(5-2)20-8-6-7-9-21(20)25-22/h6-15H,4-5H2,1-3H3/q+1
Stored Murcko scaffold: S1C(=Cc2ccc3ccccc3[nH+]2)Nc4ccccc14

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.

17408241#35176
24810216#49355
24809849#49357

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: 32.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.63; 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 · 17508583