Molecule card · MolClass #92799

AZM818

AZM818: 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: 92799
InChIKey: DKSVBVKHUICELN-UHFFFAOYSA-N
Canonical SMILES: CCOc2noc1cc(ccc12)OCCC3CCN(CC3)c4ccc(C)nn4
Standard InChI: InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
Stored Murcko scaffold: n1nc(ccc1)N2CCC(CCOc3ccc4cnoc4c3)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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.876; 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 · AZM818