Molecule card · MolClass #35488

858114

858114: 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: 858114Antifungal Pump Inhibitors · compound_name
MolClass ID: 35488
InChIKey: AIRXSEKWMDOOQR-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)n(COCCO)c1ccc(O)cc12
Standard InChI: InChI=1S/C15H19NO5/c1-3-21-15(19)14-10(2)16(9-20-7-6-17)13-5-4-11(18)8-12(13)14/h4-5,8,17-18H,3,6-7,9H2,1-2H3
Stored Murcko scaffold: c1ccc2[nH]ccc2c1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.824; 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 · 858114