Molecule card · MolClass #92452

AZM452

AZM452: 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: 92452
InChIKey: NDXPOARUSJMOJN-CQSZACIVSA-N
Canonical SMILES: [H]n3cc(C(=O)NCC([H])(O)CN1CCC(CC1)Oc2ccc(c(c2)Cl)Cl)c(n3)C4CC4
Standard InChI: InChI=1S/C21H26Cl2N4O3/c22-18-4-3-16(9-19(18)23)30-15-5-7-27(8-6-15)12-14(28)10-24-21(29)17-11-25-26-20(17)13-1-2-13/h3-4,9,11,13-15,28H,1-2,5-8,10,12H2,(H,24,29)(H,25,26)/t14-/m1/s1
Stored Murcko scaffold: n1[nH]cc([CH]NCCCN2CCC(Oc3ccccc3)CC2)c1C4CC4

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: 5; 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: 90.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.626; 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 · AZM452