Molecule card · MolClass #1892

Tetrandrine

Tetrandrine: 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: TetrandrineFlucanozole Synergizer · compound_name
103439840Liver Toxcicity · compound_name
MolClass ID: 1892
InChIKey: WVTKBKWTSCPRNU-KYJUHHDHSA-N
Canonical SMILES: COc7ccc2cc7(Oc1ccc(cc1)CC5c6cc(Oc4c(OC)c(cc3CCN(C)C(C2)c34)OC)c(cc6(CCN5(C)))OC)
Standard InChI: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
Stored Murcko scaffold: O1c2ccc(cc2)CC3NCCc4ccc(Oc5cccc6c5C(NCC6)Cc7cccc1c7)cc43

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 622.751 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.49; 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.

Flucanozole Synergizer
Dataset #3 · Tetrandrine
BetaCell Transdifferentiation
Dataset #11 · 193
Liver Toxcicity
Dataset #17 · 103439840