Structure of molecule 8385

Molecule card · MolClass #8385

57-27-2

57-27-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
MorphineBlood Brain Barrier · compound_name
103169185Liver Toxcicity · compound_name
MolClass ID
8385
InChIKey
BQJCRHHNABKAKU-KBQPJGBKSA-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/t10-,11+,13-,16-,17-/m0/s1
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.

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 Ų
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Ames Categorization

    Dataset #6 · 57-27-2

  • Blood Brain Barrier

    Dataset #7 · Morphine

  • Liver Toxcicity

    Dataset #17 · 103169185