Structure of molecule 8326

Molecule card · MolClass #8326

98911-23-0

98911-23-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
8326
InChIKey
AWECIOWHICWSBI-OBKDMQGPSA-N
Canonical SMILES
CC(=O)N(OC1OC(CO)C(O)C(O)C1(O))c2ccc(cc2)Oc3ccc(cc3)Cl
Standard InChI
InChI=1S/C20H22ClNO8/c1-11(24)22(30-20-19(27)18(26)17(25)16(10-23)29-20)13-4-8-15(9-5-13)28-14-6-2-12(21)3-7-14/h2-9,16-20,23,25-27H,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
Stored Murcko scaffold
[N](OC1OCCCC1)c2ccc(Oc3ccccc3)cc2

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
128.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
439.844 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.803
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 · 98911-23-0