Molecule card · MolClass #92892

AZM913

AZM913: 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: 92892
InChIKey: UPEHDFOHENZPGX-KRWDZBQOSA-N
Canonical SMILES: [H]C(C)(NC(=O)c3c(C)nn(C1CCOCC1)c3(NS(=O)(=O)c2ccc(C)cc2))C(C)(C)C
Standard InChI: InChI=1S/C23H34N4O4S/c1-15-7-9-19(10-8-15)32(29,30)26-21-20(22(28)24-17(3)23(4,5)6)16(2)25-27(21)18-11-13-31-14-12-18/h7-10,17-18,26H,11-14H2,1-6H3,(H,24,28)/t17-/m0/s1
Stored Murcko scaffold: n1ccc(NSc2ccccc2)n1C3CCOCC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.438; 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 · AZM913