Molecule card · MolClass #92144

AZM123

AZM123: 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: 92144
InChIKey: BBOLHCAQUHPGPL-UHFFFAOYSA-N
Canonical SMILES: CCCN1CCC(CC1)Oc5nccc(Nc2cc(ccc2(C))NC(=O)c3cccc(c3)N4CCOCC4)n5
Standard InChI: InChI=1S/C30H38N6O3/c1-3-13-35-14-10-26(11-15-35)39-30-31-12-9-28(34-30)33-27-21-24(8-7-22(27)2)32-29(37)23-5-4-6-25(20-23)36-16-18-38-19-17-36/h4-9,12,20-21,26H,3,10-11,13-19H2,1-2H3,(H,32,37)(H,31,33,34)
Stored Murcko scaffold: n1ccc(nc1OC2CCNCC2)Nc3cccc(c3)N[CH]c4cccc(c4)N5CCOCC5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.662 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.615; 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 · AZM123