Molecule card · MolClass #92766

AZM785

AZM785: 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: 92766
InChIKey: AFEZLCYYYAHZRZ-GOSISDBHSA-N
Canonical SMILES: [H]C(C)(NC(=O)C1CCNCC1)c2ccc(cc2)Nc3ncc4cc(ccc4(n3))c5ccncc5
Standard InChI: InChI=1S/C27H28N6O/c1-18(31-26(34)21-10-14-29-15-11-21)19-2-5-24(6-3-19)32-27-30-17-23-16-22(4-7-25(23)33-27)20-8-12-28-13-9-20/h2-9,12-13,16-18,21,29H,10-11,14-15H2,1H3,(H,31,34)(H,30,32,33)/t18-/m1/s1
Stored Murcko scaffold: n1ccc(cc1)-c2ccc3nc(ncc3c2)Nc4ccc(cc4)CN[CH]C5CCNCC5

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.456; 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 · AZM785