Molecule card · MolClass #34916

22404888

22404888: 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: 22404888Antifungal Pump Inhibitors · compound_name
MolClass ID: 34916
InChIKey: IKNWKOSHHOXPEO-UHFFFAOYSA-N
Canonical SMILES: CCCc1nnc(o1)c2cc(OC)c(OC)c(c2)OC
Standard InChI: InChI=1S/C14H18N2O4/c1-5-6-12-15-16-14(20-12)9-7-10(17-2)13(19-4)11(8-9)18-3/h7-8H,5-6H2,1-4H3
Stored Murcko scaffold: n1nc(oc1)-c2ccccc2

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.

1731558#10492
648545#11081
1970325#16605
1984155#17564
1942403#18302
3712512#31537
7974006#31675
22405028#43862
14743777#45933

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.427; 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 · 22404888