Molecule card · MolClass #92431

AZM431

AZM431: 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: 92431
InChIKey: MHAQTEBGBYFXKL-CQSZACIVSA-N
Canonical SMILES: [H]C(O)(CNC(=O)C2=CNC(=O)c1ccccc12)CN3CCC(CC3)Oc4ccc(c(c4(C(N)=O))Cl)Cl
Standard InChI: InChI=1S/C25H26Cl2N4O5/c26-19-5-6-20(21(22(19)27)23(28)33)36-15-7-9-31(10-8-15)13-14(32)11-29-25(35)18-12-30-24(34)17-4-2-1-3-16(17)18/h1-6,12,14-15,32H,7-11,13H2,(H2,28,33)(H,29,35)(H,30,34)/t14-/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
AZM432#92432
AZM438#92438
AZM440#92440
AZM467#92466
AZM468#92467
AZM469#92468
AZM481#92479
AZM485#92483

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.889; 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 · AZM431