Molecule card · MolClass #7711

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: 7711
InChIKey: MINJAOUGXYRTEI-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
Stored Murcko scaffold: O([CH]c1ccccc1)CC(CO[CH]c2ccccc2)(CO[CH]c3ccccc3)CO[CH]c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.406; 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.

Ames Categorization
Dataset #6 · 4196-86-5