Molecule card · MolClass #93055

AZM1077

AZM1077: 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: 93055
InChIKey: LMDXCMJWFMSUAI-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc2nc(CCc1ccc(cc1)NC(=N)N)cs2
Standard InChI: InChI=1S/C14H17N5OS/c1-9(20)17-14-19-12(8-21-14)7-4-10-2-5-11(6-3-10)18-13(15)16/h2-3,5-6,8H,4,7H2,1H3,(H4,15,16,18)(H,17,19,20)
Stored Murcko scaffold: n1cscc1CCc2ccccc2

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.457; 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 · AZM1077