Molecule card · MolClass #7233

111955-24-9

111955-24-9: 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: 7233
InChIKey: AWKBHLIGHXPDOV-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC2COC(Nc1ccc(cc1)C(=O)O)C(OC(C)=O)C2(OC(C)=O)
Standard InChI: InChI=1S/C18H21NO9/c1-9(20)26-14-8-25-17(16(28-11(3)22)15(14)27-10(2)21)19-13-6-4-12(5-7-13)18(23)24/h4-7,14-17,19H,8H2,1-3H3,(H,23,24)
Stored Murcko scaffold: O1CCCCC1Nc2ccccc2

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.

3054-60-2#5517
111858-64-1#5708
10396-68-6#6446
111955-19-2#6738
111955-18-1#7817
1918401#17099
24807265#31963
852882#37727

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.261; 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 · 111955-24-9