Molecule card · MolClass #6194

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

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Structure and identifiers

MolClass ID: 6194
InChIKey: AWECIOWHICWSBI-UHFFFAOYSA-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
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.

98911-23-0#8326

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 Å²; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 98911-23-0