Structure of molecule 27447

Molecule card · MolClass #27447

24802518

24802518: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24802518Antifungal Pump Inhibitors · compound_name
24802518Mitochondrial Fusion · compound_name
MolClass ID
27447
InChIKey
YMPPYMYJLCYPBO-UHFFFAOYSA-N
Canonical SMILES
CC(=O)OCC12(COC3c4ccccc4(OC(C)(CC1(C))C3(C2(C))))
Standard InChI
InChI=1S/C20H26O4/c1-12-9-19(4)17-13(2)20(12,10-22-14(3)21)11-23-18(17)15-7-5-6-8-16(15)24-19/h5-8,12-13,17-18H,9-11H2,1-4H3
Stored Murcko scaffold
O1c2ccccc2C3OCC4CCC1C3C4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
44.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.419 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.129
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 · 24802518

  • Mitochondrial Fusion

    Dataset #19 · 24802518