Molecule card · MolClass #92771

AZM790

AZM790: 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: 92771
InChIKey: SARNMBSCBINKFU-UHFFFAOYSA-N
Canonical SMILES: O=C(C1CCN(CC1)c3nnc(n2cccc2)s3)N4CCc5ccccc5(C4)
Standard InChI: InChI=1S/C21H23N5OS/c27-19(26-14-7-16-5-1-2-6-18(16)15-26)17-8-12-25(13-9-17)21-23-22-20(28-21)24-10-3-4-11-24/h1-6,10-11,17H,7-9,12-15H2
Stored Murcko scaffold: n1nc(sc1-n2cccc2)N3CCC([CH]N4Cc5ccccc5CC4)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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.073; 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 · AZM790