Molecule card · MolClass #33567

14727383

14727383: 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: 14727383Antifungal Pump Inhibitors · compound_name
MolClass ID: 33567
InChIKey: WKTCTEMKSBKAMW-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C2c3ccccc3(CCN=C2S)
Standard InChI: InChI=1S/C16H15NS/c18-16-15(13-7-2-1-3-8-13)14-9-5-4-6-12(14)10-11-17-16/h1-9,15H,10-11H2,(H,17,18)
Stored Murcko scaffold: N1=CC(c2ccccc2)c3ccccc3CC1

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.

14728334#51773
14718834#51927
14718835#51930

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.587; 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 · 14727383