Molecule card · MolClass #26017

47193947

47193947: 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: 47193947Antifungal Pump Inhibitors · compound_name
MolClass ID: 26017
InChIKey: NFHZCGDXUNQCAC-UHFFFAOYSA-N
Canonical SMILES: C=CCSc1nnc2c4cccc3cccc(c2(n1))c34
Standard InChI: InChI=1S/C16H11N3S/c1-2-9-20-16-17-14-11-7-3-5-10-6-4-8-12(13(10)11)15(14)18-19-16/h2-8H,1,9H2
Stored Murcko scaffold: n1nc-2c(nc1)-c3cccc4cccc2c43

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.

CC(C)(C)NC(=O)CSc1nnc2c3cccc4cccc(c2n1)c43#151288

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 63.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.382; 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 · 47193947