Molecule card · MolClass #28209

26658677

26658677: 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: 26658677Antifungal Pump Inhibitors · compound_name
MolClass ID: 28209
InChIKey: DQZHKQYVEGZFRE-UHFFFAOYSA-N
Canonical SMILES: CCCOCc1ccc(O)c2ncccc12
Standard InChI: InChI=1S/C13H15NO2/c1-2-8-16-9-10-5-6-12(15)13-11(10)4-3-7-14-13/h3-7,15H,2,8-9H2,1H3
Stored Murcko scaffold: n1cccc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 217.264 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.208; 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 · 26658677