Molecule card · MolClass #92468

AZM469

AZM469: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92468
InChIKey: MBMAQWYADJFPMU-QGZVFWFLSA-N
Canonical SMILES: [H]C(O)(CNC(=O)C1=CNC(=O)c2cc(ccc12)S(C)(=O)=O)CN3CCC(CC3)Oc4ccc(C#N)c(c4)Cl
Standard InChI: InChI=1S/C26H27ClN4O6S/c1-38(35,36)20-4-5-21-22(11-20)25(33)30-14-23(21)26(34)29-13-17(32)15-31-8-6-18(7-9-31)37-19-3-2-16(12-28)24(27)10-19/h2-5,10-11,14,17-18,32H,6-9,13,15H2,1H3,(H,29,34)(H,30,33)/t17-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CCCN[CH]C3=CN[CH]c4ccccc43)CC2

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.

AZM305#92308
AZM418#92419
AZM426#92426
AZM427#92427
AZM428#92428
AZM430#92430
AZM431#92431
AZM432#92432
AZM438#92438
AZM440#92440
AZM467#92466
AZM468#92467
AZM481#92479
AZM485#92483

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 559.036 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.624; 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 · AZM469