Structure of molecule 25542

Molecule card · MolClass #25542

47196002

47196002: 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
47196002Antifungal Pump Inhibitors · compound_name
MolClass ID
25542
InChIKey
BLUAFEHZUWYNDE-FJAJAOGTSA-N
Canonical SMILES
CC1CCC4C(C)C(=O)OC3OC2(C)(CCC1C34(OO2))
Standard InChI
InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8?,9-,10?,11?,13?,14+,15?/m1/s1
Stored Murcko scaffold
O1OC23C4O[CH]CC3CCCC2CCC1O4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
53.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
282.333 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.039
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 · 47196002