Molecule card · MolClass #92273

AZM269

AZM269: 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: 92273
InChIKey: RURRPCNSHIMRGD-SECBINFHSA-N
Canonical SMILES: [H]C(C)(CO)Nc2nc(nc1NC(=O)Nc12)SCc3ccccc3
Standard InChI: InChI=1S/C15H17N5O2S/c1-9(7-21)16-12-11-13(18-14(22)17-11)20-15(19-12)23-8-10-5-3-2-4-6-10/h2-6,9,21H,7-8H2,1H3,(H3,16,17,18,19,20,22)/t9-/m1/s1
Stored Murcko scaffold: n1cc2N[CH]Nc2nc1SCc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.296; 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 · AZM269