Molecule card · MolClass #2636

57-27-2

57-27-2: 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: 2636
InChIKey: BQJCRHHNABKAKU-UHFFFAOYSA-N
Canonical SMILES: CN2CCC45(C1C=CC(O)C5(Oc3c(O)ccc(CC12)c34))
Standard InChI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
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.

52-28-8#5051
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.49; 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 · 57-27-2