Molecule card · MolClass #34858

22410085

22410085: 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: 22410085Antifungal Pump Inhibitors · compound_name
MolClass ID: 34858
InChIKey: PCTVRHUKEDNDHW-UHFFFAOYSA-N
Canonical SMILES: CCOc2ncccc2(C(=O)OCc1ccc(cc1)C(=O)OC)
Standard InChI: InChI=1S/C17H17NO5/c1-3-22-15-14(5-4-10-18-15)17(20)23-11-12-6-8-13(9-7-12)16(19)21-2/h4-10H,3,11H2,1-2H3
Stored Murcko scaffold: n1cccc(c1)[CH]OCc2ccccc2

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.

2417716#10357
24784600#46017
24829682#49011

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: 74.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.418; 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 · 22410085