Structure of molecule 26544

Molecule card · MolClass #26544

49640610

49640610: 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
49640610Antifungal Pump Inhibitors · compound_name
MolClass ID
26544
InChIKey
YCXMXIONOLMNEP-SUMWQHHRSA-N
Canonical SMILES
C#CCNC(=O)C2=CC(C)CC(OCc1ccc(CO)cc1)O2
Standard InChI
InChI=1S/C18H21NO4/c1-3-8-19-18(21)16-9-13(2)10-17(23-16)22-12-15-6-4-14(11-20)5-7-15/h1,4-7,9,13,17,20H,8,10-12H2,2H3,(H,19,21)/t13-,17+/m0/s1
Stored Murcko scaffold
O1C=CCCC1OCc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
67.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.188
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 · 49640610