Molecule card · MolClass #2956

65847-03-2

65847-03-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2956
InChIKey: DVYGQAMJPXHFED-UHFFFAOYSA-N
Canonical SMILES: COc2c4ccoc4(nc1c(O)c3OCOc3(c(CC=C(C)C)c12))
Standard InChI: InChI=1S/C18H17NO5/c1-9(2)4-5-10-12-13(14(20)17-16(10)23-8-24-17)19-18-11(6-7-22-18)15(12)21-3/h4,6-7,20H,5,8H2,1-3H3
Stored Murcko scaffold: n1c2occc2cc3cc4OCOc4cc13

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.

522-06-5#3819
524-89-0#4893

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.562; 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 · 65847-03-2
Ames Categorization
Dataset #6 · 65847-03-2