Molecule card · MolClass #26700

49648020

49648020: 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: 49648020Antifungal Pump Inhibitors · compound_name
MolClass ID: 26700
InChIKey: GEVHMKYMDBSLTF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CON3C(=O)C(c1ccc(cc1)OCC)=[N+]([O-])c2ccccc23
Standard InChI: InChI=1S/C20H20N2O6/c1-3-26-15-11-9-14(10-12-15)19-20(24)22(28-13-18(23)27-4-2)17-8-6-5-7-16(17)21(19)25/h5-12H,3-4,13H2,1-2H3
Stored Murcko scaffold: n1cc([nH+]c2ccccc12)-c3ccccc3

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.

49648018#25886
24782860#35659
14743304#35684
859281#35692
858766#35752
858903#35757
4263022#35767
14729728#35833
858901#36012

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 91.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.501; 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 · 49648020