Molecule card · MolClass #93002

AZM1023

AZM1023: 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: 93002
InChIKey: SWXIKLMDWGQGKU-UHFFFAOYSA-N
Canonical SMILES: Nc3nnc(CCSCCc2nnc(NC(=O)Cc1ccccc1)s2)s3
Standard InChI: InChI=1S/C16H18N6OS3/c17-15-21-19-13(25-15)6-8-24-9-7-14-20-22-16(26-14)18-12(23)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,17,21)(H,18,22,23)
Stored Murcko scaffold: n1nc(sc1)CCSCCc2nnc(s2)N[CH]Cc3ccccc3

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 188.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.451; 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 · AZM1023