Molecule card · MolClass #92285

AZM282

AZM282: 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: 92285
InChIKey: VEJDIHYHYBKHNO-OXHZDVMGSA-N
Canonical SMILES: [H]C3(CO)(CC([H])(n2nnc1c(NCCCC)nc(nc12)SCCC)C([H])(O)C3([H])(O))
Standard InChI: InChI=1S/C17H28N6O3S/c1-3-5-6-18-15-12-16(20-17(19-15)27-7-4-2)23(22-21-12)11-8-10(9-24)13(25)14(11)26/h10-11,13-14,24-26H,3-9H2,1-2H3,(H,18,19,20)/t10-,11-,13-,14+/m1/s1
Stored Murcko scaffold: n1nn(c2ncncc12)C3CCCC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.932; 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 · AZM282