Molecule card · MolClass #92772

AZM791

AZM791: 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: 92772
InChIKey: LADMKWAPNBPLOH-UHFFFAOYSA-N
Canonical SMILES: O=C(C1CCN(CC1)c3nnc(n2cccc2)s3)N4CCN(CC4)Cc5ccc6OCOc6(c5)
Standard InChI: InChI=1S/C24H28N6O3S/c31-22(19-5-9-30(10-6-19)24-26-25-23(34-24)29-7-1-2-8-29)28-13-11-27(12-14-28)16-18-3-4-20-21(15-18)33-17-32-20/h1-4,7-8,15,19H,5-6,9-14,16-17H2
Stored Murcko scaffold: n1nc(sc1-n2cccc2)N3CCC([CH]N4CCN(Cc5ccc6OCOc6c5)CC4)CC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.585 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.359; 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 · AZM791