Molecule card · MolClass #28993

24811334

24811334: 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: 24811334Antifungal Pump Inhibitors · compound_name
MolClass ID: 28993
InChIKey: JDZUYRYEDVEBQS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c(c1)[n+](CCO)c(C)s2
Standard InChI: InChI=1S/C11H14NOS/c1-8-3-4-11-10(7-8)12(5-6-13)9(2)14-11/h3-4,7,13H,5-6H2,1-2H3/q+1
Stored Murcko scaffold: s1c[nH+]c2ccccc12

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.

24789415#28279
17503854#29149
17507722#36207
17407709#36237
24787064#37521
17409224#38915
24782031#40784
24807025#41654
24796885#43948
24808501#44665
14723545#48715
[O-]S(=O)(=O)CCC[n+]1c(sc2ccc(OC)cc21)C=C(OCC)SC#150901

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 208.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.476; 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 · 24811334