Molecule card · MolClass #28052

24820108

24820108: 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: 24820108Antifungal Pump Inhibitors · compound_name
MolClass ID: 28052
InChIKey: LINVJDKMFVYYAS-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c2csc(n2)n3cccn3
Standard InChI: InChI=1S/C12H9N3S/c1-2-5-10(6-3-1)11-9-16-12(14-11)15-8-4-7-13-15/h1-9H
Stored Murcko scaffold: n1cccn1-c2nc(cs2)-c3ccccc3

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.

829964#10665
1908158#16154
1909017#16973
22414366#27762
47194128#29134
17411475#40691
17411134#40694
24815007#47996

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 58.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 227.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.999; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24820108