Molecule card · MolClass #92939

AZM960

AZM960: 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: 92939
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Canonical SMILES: [H]C(C)(CNC(=O)c2c(O)c(O)cc1c(O)c(c(C)cc12)c5c(C)cc4c(cc(O)c(O)c4(C(=O)NCC([H])(C)c3ccccc3))c5(O))c6ccccc6
Standard InChI: InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCN[CH]c2cccc3cc(ccc23)-c4ccc5c(cccc5c4)[CH]NCCc6ccccc6

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 700.777 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.37; 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.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM960