Molecule card · MolClass #92879

AZM900

AZM900: 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: 92879
InChIKey: IFWLWDBQOZCTFZ-QHCPKHFHSA-N
Canonical SMILES: [H]C2(Cc3ccccc3(CN2(Cc1ccc(OCC(=O)O)c(C)c1)))(C(=O)Nc4ccc(cc4Cl)Cl)
Standard InChI: InChI=1S/C26H24Cl2N2O4/c1-16-10-17(6-9-24(16)34-15-25(31)32)13-30-14-19-5-3-2-4-18(19)11-23(30)26(33)29-22-8-7-20(27)12-21(22)28/h2-10,12,23H,11,13-15H2,1H3,(H,29,33)(H,31,32)/t23-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2N(Cc3ccccc3)Cc4ccccc4C2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.937; 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 · AZM900