Molecule card · MolClass #33744

26657624

26657624: 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: 26657624Antifungal Pump Inhibitors · compound_name
MolClass ID: 33744
InChIKey: IEAQRXDXTRQLCE-NSCUHMNNSA-N
Canonical SMILES: Cc2nn(C1CCS(=O)(=O)C1)c(c2(C=CC(=O)OCC(N)=O))Cl
Standard InChI: InChI=1S/C13H16ClN3O5S/c1-8-10(2-3-12(19)22-6-11(15)18)13(14)17(16-8)9-4-5-23(20,21)7-9/h2-3,9H,4-7H2,1H3,(H2,15,18)/b3-2+
Stored Murcko scaffold: n1cccn1C2CSCC2

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.

ZINC08055826#23850
24824455#30872
24803715#31712
24826287#38431
24831681#40673

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.803 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.125; 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 · 26657624