Structure of molecule 31928

Molecule card · MolClass #31928

17516681

17516681: 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
17516681Antifungal Pump Inhibitors · compound_name
MolClass ID
31928
InChIKey
WDRPKXRCIPXKPQ-UHFFFAOYSA-N
Canonical SMILES
CC(C)C2CCC(C)CC2(OC(=O)COC(=O)c1cc(O)ccc1(N))
Standard InChI
InChI=1S/C19H27NO5/c1-11(2)14-6-4-12(3)8-17(14)25-18(22)10-24-19(23)15-9-13(21)5-7-16(15)20/h5,7,9,11-12,14,17,21H,4,6,8,10,20H2,1-3H3
Stored Murcko scaffold
O([CH]c1ccccc1)C[CH]OC2CCCCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
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
98.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
349.422 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.577
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17516681