Molecule card · MolClass #93031

AZM1052

AZM1052: 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: 93031
InChIKey: OETCLXZXWZTAOY-FSIGGGPRSA-N
Canonical SMILES: [H]C1(CCC([H])(CC1)N3C(=O)C4([H])(C2([H])(CCC([H])(C2)C4([H])(C3(=O)))))C(=O)Nc5cccnc5(C(C)=O)
Standard InChI: InChI=1S/C23H27N3O4/c1-12(27)20-17(3-2-10-24-20)25-21(28)13-6-8-16(9-7-13)26-22(29)18-14-4-5-15(11-14)19(18)23(26)30/h2-3,10,13-16,18-19H,4-9,11H2,1H3,(H,25,28)/t13-,14-,15+,16-,18-,19+
Stored Murcko scaffold: n1cccc(c1)N[CH]C2CCC(N3[CH]C4C([CH]3)C5CCC4C5)CC2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.831; 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 · AZM1052