Molecule card · MolClass #31883

49674227

49674227: 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: 49674227Antifungal Pump Inhibitors · compound_name
MolClass ID: 31883
InChIKey: RAWVOZSEEUOIDX-UHFFFAOYSA-N
Canonical SMILES: COc2cc1CCCCCC(=O)CCCC(C)OC(=O)c1c(c2)OC
Standard InChI: InChI=1S/C20H28O5/c1-14-8-7-11-16(21)10-6-4-5-9-15-12-17(23-2)13-18(24-3)19(15)20(22)25-14/h12-14H,4-11H2,1-3H3
Stored Murcko scaffold: O1[CH]c2ccccc2CCCCC[CH]CCCC1

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.

5975-78-0#3715
855681#40406

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.152; 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 · 49674227