Molecule card · MolClass #9210

Buprenorphine

Buprenorphine: 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

Imported compound names: BuprenorphineBlood Brain Barrier · compound_name
104234389Liver Toxcicity · compound_name
MolClass ID: 9210
InChIKey: RMRJXGBAOAMLHD-IHFGGWKQSA-N
Canonical SMILES: COC12(CCC7(CC1(C(C)(O)C(C)(C)C))(C4Cc5ccc(O)c6OC2C7(CCN4(CC3CC3))(c56)))
Standard InChI: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
Stored Murcko scaffold: O1c2cccc3c2C45CCN(CC6CC6)C(C3)C75CCC(CC7)C14

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.827; 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.

Blood Brain Barrier
Dataset #7 · Buprenorphine
Liver Toxcicity
Dataset #17 · 104234389