Molecule card · MolClass #92768

AZM787

AZM787: 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: 92768
InChIKey: LIBVHXXKHSODII-UHFFFAOYSA-N
Canonical SMILES: O=C3COc4c(CCNCCN(C(=O)CCNCCc1ccc(c(c1)Cl)Cl)C2CCCCC2)ccc(O)c4(N3)
Standard InChI: InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
Stored Murcko scaffold: O1c2c(cccc2CCNCCN([CH]CCNCCc3ccccc3)C4CCCCC4)N[CH]C1

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.372; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM787