Molecule card · MolClass #92874

AZM895

AZM895: 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: 92874
InChIKey: SCGCBAAYLFTIJU-CQSZACIVSA-N
Canonical SMILES: [H]n2ccc1c(cccc12)c3nc(cc(n3)C4(CC4)S(C)(=O)=O)N5CCOCC5([H])(C)
Standard InChI: InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
Stored Murcko scaffold: n1c(nc(cc1N2CCOCC2)C3CC3)-c4cccc5[nH]ccc54

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.

AZM865#92844
AZM1014#92993

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.784; 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 · AZM895