Molecule card · MolClass #92418

AZM417

AZM417: 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: 92418
InChIKey: CLQMFOOMFPNKNA-CQSZACIVSA-N
Canonical SMILES: [H]C(O)(CNC(=O)N2C(=O)Nc1ccccc12)CN3CCC(CC3)Oc4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C22H24Cl2N4O4/c23-17-6-5-16(11-18(17)24)32-15-7-9-27(10-8-15)13-14(29)12-25-21(30)28-20-4-2-1-3-19(20)26-22(28)31/h1-6,11,14-15,29H,7-10,12-13H2,(H,25,30)(H,26,31)/t14-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2CCN(CCCN[CH]N3[CH]Nc4ccccc43)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.665; 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 · AZM417