Molecule card · MolClass #26784

26657486

26657486: 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: 26657486Antifungal Pump Inhibitors · compound_name
MolClass ID: 26784
InChIKey: WCNZJHDEIUUXJF-UHFFFAOYSA-N
Canonical SMILES: N#CC(C#N)=C1[N-]c4ccccc4(N=C1[n+]2cccc(c2)NC(=O)c3cccs3)
Standard InChI: InChI=1S/C21H12N6OS/c22-11-14(12-23)19-20(26-17-7-2-1-6-16(17)25-19)27-9-3-5-15(13-27)24-21(28)18-8-4-10-29-18/h1-10,13H,(H,24,28)
Stored Murcko scaffold: N=1c2ccccc2[N-][CH]C1[n+]3cccc(c3)N[CH]c4sccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.475; 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 · 26657486