Structure of molecule 4708

Molecule card · MolClass #4708

4196-86-5

4196-86-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
4708
InChIKey
XEZQTWOSWJTNHR-UHFFFAOYSA-N
Canonical SMILES
COCC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3
Standard InChI
InChI=1S/C27H26O7/c1-31-17-27(18-32-24(28)21-11-5-2-6-12-21,19-33-25(29)22-13-7-3-8-14-22)20-34-26(30)23-15-9-4-10-16-23/h2-16H,17-20H2,1H3
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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
88.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
462.492 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.468
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 · 4196-86-5