Molecule card · MolClass #25539

26658519

26658519: 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: 26658519Antifungal Pump Inhibitors · compound_name
MolClass ID: 25539
InChIKey: GHXGBUJRQJRUQY-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])C(=C2C=CC3=NC45(CCCCC5(CC=1CCCCC=1N4(C3(=C2)))))[N+](=O)[O-]
Standard InChI: InChI=1S/C20H22N4O4/c25-23(26)19(24(27)28)14-8-9-16-18(12-14)22-17-7-2-1-5-13(17)11-15-6-3-4-10-20(15,22)21-16/h8-9,12,15H,1-7,10-11H2
Stored Murcko scaffold: N1=c2ccccc2N3C4=C(CCCC4)CC5CCCCC135

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.71; 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 · 26658519