Molecule card · MolClass #5051

52-28-8

52-28-8: 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: 5051
InChIKey: OROGSEYTTFOCAN-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2CC3C4C=CC(O)C5Oc1c2C45(CCN3(C))
Standard InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
Stored Murcko scaffold: O1c2cccc3c2C45CCNC(C3)C5C=CCC14

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.

57-27-2#2636
52-28-8#8121
57-27-2#8385
Nalorphine#9334
Codeine#9343
103575820#25206

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.811; 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 · 52-28-8