Molecule card · MolClass #92834

AZM854

AZM854: 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: 92834
InChIKey: QZDKZPDCVTYPII-UHFFFAOYSA-N
Canonical SMILES: CCC(CC)NC(=O)c2cn(nc2(NS(=O)(=O)c1ccc(C)cc1))c3ccccc3
Standard InChI: InChI=1S/C22H26N4O3S/c1-4-17(5-2)23-22(27)20-15-26(18-9-7-6-8-10-18)24-21(20)25-30(28,29)19-13-11-16(3)12-14-19/h6-15,17H,4-5H2,1-3H3,(H,23,27)(H,24,25)
Stored Murcko scaffold: n1c(ccn1-c2ccccc2)NSc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.969; 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 · AZM854