Structure of molecule 30440

Molecule card · MolClass #30440

14728151

14728151: 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
14728151Antifungal Pump Inhibitors · compound_name
14728151Mitochondrial Fusion · compound_name
MolClass ID
30440
InChIKey
KCXVHILKGUDBTH-TUDOHOOCSA-N
Canonical SMILES
COC2OC1COC(OC1C(OC)C2(O))c3ccccc3
Standard InChI
InChI=1S/C15H20O6/c1-17-13-11(16)15(18-2)20-10-8-19-14(21-12(10)13)9-6-4-3-5-7-9/h3-7,10-16H,8H2,1-2H3/t10-,11+,12+,13+,14?,15-/m1/s1
Stored Murcko scaffold
O1CCCC2OC(OCC12)c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
66.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
296.316 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.403
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 · 14728151

  • Mitochondrial Fusion

    Dataset #19 · 14728151