Molecule card · MolClass #34786

22416689

22416689: 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: 22416689Antifungal Pump Inhibitors · compound_name
MolClass ID: 34786
InChIKey: ZONIAFHTAHGIPJ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1Cl)n2nnnc2SC
Standard InChI: InChI=1S/C9H9ClN4S/c1-6-3-4-7(5-8(6)10)14-9(15-2)11-12-13-14/h3-5H,1-2H3
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2

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.

1950704#15127
3122917#15159
1929704#15173
4091#22450
4259605#27184
4258508#29470
24812806#31757
842798#35508
24807637#44175
24788090#45952
24828563#46515
24830186#46843
14746747#51345
4265676#52028
CSc1nnnn1c1c(C)cccc1C#154710

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 240.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.376; 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 · 22416689