Molecule card · MolClass #33711

22412081

22412081: 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: 22412081Antifungal Pump Inhibitors · compound_name
MolClass ID: 33711
InChIKey: FLJPHIZDXMRWRD-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(nc(n1)n2ncc(C(=O)OCC)c2(C))OCC
Standard InChI: InChI=1S/C15H20N4O4/c1-5-21-12-8-13(22-6-2)18-15(17-12)19-10(4)11(9-16-19)14(20)23-7-3/h8-9H,5-7H2,1-4H3
Stored Murcko scaffold: n1cccnc1-n2nccc2

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.

Epirizole#1405
663249#10887
663107#10894
662721#10901
1911224#15466
24836119#29850
24824500#30029
24820247#33359
14733105#39071
22413891#39252
24819751#44191
22413464#47480

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.243; 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 · 22412081