Molecule card · MolClass #6095

24099-25-0

24099-25-0: 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: 6095
InChIKey: ZFZSGUNUXDDUOD-UHFFFAOYSA-N
Canonical SMILES: COc3c(ccc2c3(nc1occc1c2(OC)))OCC4OC4(C)(C)
Standard InChI: InChI=1S/C18H19NO5/c1-18(2)13(24-18)9-23-12-6-5-10-14(16(12)21-4)19-17-11(7-8-22-17)15(10)20-3/h5-8,13H,9H2,1-4H3
Stored Murcko scaffold: n1c2occc2cc3ccc(OCC4OC4)cc13

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.887; 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 · 24099-25-0