Molecule card · MolClass #5323

17413-41-1

17413-41-1: 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: 5323
InChIKey: GIDCUQKCIZAUKW-UHFFFAOYSA-N
Canonical SMILES: COc6cccc2c6(cc4c3c(cc1OCOc1c23)C(=O)N4C5OC(CO)C(O)C(O)C5(O))
Standard InChI: InChI=1S/C23H21NO9/c1-30-13-4-2-3-9-10(13)5-12-16-11(6-14-21(17(9)16)32-8-31-14)22(29)24(12)23-20(28)19(27)18(26)15(7-25)33-23/h2-6,15,18-20,23,25-28H,7-8H2,1H3
Stored Murcko scaffold: O1c2cc3cn(c4cc5ccccc5c(c2OC1)c34)C6OCCCC6

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.422; 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 · 17413-41-1