Molecule card · MolClass #93045

AZM1067

AZM1067: 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: 93045
InChIKey: QQQMLGGCBKAPKW-QHCPKHFHSA-N
Canonical SMILES: [H]C(Cc1ccccc1)(NC2(CC2)c3ccccn3)C(=O)NC4=CC(=CNC4(=O))c5ccncc5
Standard InChI: InChI=1S/C27H25N5O2/c33-25-22(17-21(18-30-25)20-9-14-28-15-10-20)31-26(34)23(16-19-6-2-1-3-7-19)32-27(11-12-27)24-8-4-5-13-29-24/h1-10,13-15,17-18,23,32H,11-12,16H2,(H,30,33)(H,31,34)/t23-/m0/s1
Stored Murcko scaffold: n1ccc(cc1)C2=CN[CH]C(=C2)N[CH]C(NC3(c4ncccc4)CC3)Cc5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.601; 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 · AZM1067