Structure of molecule 4268

Molecule card · MolClass #4268

4196-87-6

4196-87-6: 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

MolClass ID
4268
InChIKey
PJLLCGNQPWXWGL-UHFFFAOYSA-N
Canonical SMILES
CC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3
Standard InChI
InChI=1S/C26H24O6/c1-26(17-30-23(27)20-11-5-2-6-12-20,18-31-24(28)21-13-7-3-8-14-21)19-32-25(29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3
Stored Murcko scaffold
O([CH]c1ccccc1)CC(CO[CH]c2ccccc2)CO[CH]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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
78.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.081
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.

  • Toxicity Benchmark

    Dataset #5 · 4196-87-6

  • Ames Categorization

    Dataset #6 · 4196-87-6