Molecule card · MolClass #93060

AZM1082

AZM1082: 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: 93060
InChIKey: OBEJTRHPRSRHSZ-JSGCOSHPSA-N
Canonical SMILES: [H]C2(CO)(Cc1ccccc1N(C)C([H])(C(C)C)C(=O)N2)
Standard InChI: InChI=1S/C15H22N2O2/c1-10(2)14-15(19)16-12(9-18)8-11-6-4-5-7-13(11)17(14)3/h4-7,10,12,14,18H,8-9H2,1-3H3,(H,16,19)/t12-,14-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)NC[CH]NCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.878; 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 · AZM1082