Molecule card · MolClass #27621

14742887

14742887: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14742887Antifungal Pump Inhibitors · compound_name
MolClass ID: 27621
InChIKey: ODUCQWKUGWHZHE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)c3c(C)[n+]([O-])c2CCCCc2[n+]3([O-])
Standard InChI: InChI=1S/C17H20N2O4/c1-11-17(13-9-8-12(22-2)10-16(13)23-3)19(21)15-7-5-4-6-14(15)18(11)20/h8-10H,4-7H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)-c2c[nH+]c3c([nH+]2)CCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 72.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.618; 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 · 14742887