Structure of molecule 33318

Molecule card · MolClass #33318

24808025

24808025: 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
24808025Antifungal Pump Inhibitors · compound_name
24808025Mitochondrial Fusion · compound_name
MolClass ID
33318
InChIKey
KKDNZDNZSHFBCX-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)OC2OC3COC(C)(C)OC3(C(O)C2(NC(C)=O))
Standard InChI
InChI=1S/C18H25NO7/c1-10(20)19-14-15(21)16-13(9-23-18(2,3)26-16)25-17(14)24-12-7-5-6-11(8-12)22-4/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)
Stored Murcko scaffold
O1COC2CCC(Oc3ccccc3)OC2C1

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
95.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
367.394 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.418
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 · 24808025

  • Mitochondrial Fusion

    Dataset #19 · 24808025