Structure of molecule 27278

Molecule card · MolClass #27278

14728563

14728563: 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
14728563Antifungal Pump Inhibitors · compound_name
14728563Mitochondrial Fusion · compound_name
MolClass ID
27278
InChIKey
LGBVZRMZELLLTD-YVAJAGOTSA-N
Canonical SMILES
Cc1ccc(cc1)OC5C=CC(C#Cc2ccccc2)OC5(COC(=O)CCC(C)=NOCC(O)C3OC4OC(C)(C)OC4(C3(O)))
Standard InChI
InChI=1S/C35H41NO10/c1-22-10-14-25(15-11-22)42-28-18-17-26(16-13-24-8-6-5-7-9-24)43-29(28)21-40-30(38)19-12-23(2)36-41-20-27(37)32-31(39)33-34(44-32)46-35(3,4)45-33/h5-11,14-15,17-18,26-29,31-34,37,39H,12,19-21H2,1-4H3/b36-23+/t26-,27-,28+,29-,31+,32-,33-,34-/m1/s1
Stored Murcko scaffold
C(#CC1OC(CO[CH]CCC=NOCCC2OC3OCOC3C2)C(Oc4ccccc4)C=C1)c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
134.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
635.702 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.81
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 · 14728563

  • Mitochondrial Fusion

    Dataset #19 · 14728563