Molecule card · MolClass #92806

AZM825

AZM825: 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: 92806
InChIKey: UZEVBPRKTBGQEP-RJYCBYKVSA-N
Canonical SMILES: [H]C2(C[N+]1(CCC=C(C)C)(CCC2(CC1)))(OC(=O)C(C)(c3ccccc3)N4CCCCC4)
Standard InChI: InChI=1S/C27H41N2O2/c1-22(2)11-10-18-29-19-14-23(15-20-29)25(21-29)31-26(30)27(3,24-12-6-4-7-13-24)28-16-8-5-9-17-28/h4,6-7,11-13,23,25H,5,8-10,14-21H2,1-3H3/q+1/t23?,25-,27-,29?/m0/s1
Stored Murcko scaffold: O([CH]C(c1ccccc1)N2CCCCC2)C3C[NH+]4CCC3CC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.516; 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 · AZM825