Molecule card · MolClass #30526

26664643

26664643: 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: 26664643Antifungal Pump Inhibitors · compound_name
MolClass ID: 30526
InChIKey: WWCHHWCIIQITCT-UHFFFAOYSA-N
Canonical SMILES: CCOP(=O)(Nc2ccc3OC(=O)c1ccccc1c3(c2))OCC
Standard InChI: InChI=1S/C17H18NO5P/c1-3-21-24(20,22-4-2)18-12-9-10-16-15(11-12)13-7-5-6-8-14(13)17(19)23-16/h5-11H,3-4H2,1-2H3,(H,18,20)
Stored Murcko scaffold: O1[CH]c2ccccc2-c3ccccc13

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.

641-38-3#6578
23452-05-3#6970
51640-90-5#7594
6623-66-1#8623
6638-64-8#8645
1197081#16126
24797788#29451
24840660#33501
22416848#39627

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.224; 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 · 26664643