Molecule card · MolClass #34676

24802748

24802748: 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: 24802748Antifungal Pump Inhibitors · compound_name
MolClass ID: 34676
InChIKey: JTVJAMKZNXJIHP-UHFFFAOYSA-N
Canonical SMILES: Cc1nnc(o1)SCc2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C10H9N3O3S/c1-7-11-12-10(16-7)17-6-8-2-4-9(5-3-8)13(14)15/h2-5H,6H2,1H3
Stored Murcko scaffold: n1nc(oc1)SCc2ccccc2

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.

26662493#34753
863128#52326
862668#52334

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.263 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.264; 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 · 24802748