Molecule card · MolClass #30471

24841166

24841166: 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: 24841166Antifungal Pump Inhibitors · compound_name
MolClass ID: 30471
InChIKey: DZJQPKKLPUCNDW-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1cccc(c1)c3cn(c2ccccc2)c(n3)S
Standard InChI: InChI=1S/C15H11N3O2S/c19-18(20)13-8-4-5-11(9-13)14-10-17(15(21)16-14)12-6-2-1-3-7-12/h1-10H,(H,16,21)
Stored Murcko scaffold: n1cn(cc1-c2ccccc2)-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.

47200570#32499
17503800#32652
49670798#33666
4244615#43339

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 99.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.376; 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 · 24841166