Molecule card · MolClass #92993

AZM1014

AZM1014: 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: 92993
InChIKey: OCJGFBNNPTYFNE-UHFFFAOYSA-N
Canonical SMILES: [H]n5ccc1c5(ccc(C)c1c2nc(cc(n2)C3(CC3)S(C)(=O)=O)N4CCOCC4)
Standard InChI: InChI=1S/C21H24N4O3S/c1-14-3-4-16-15(5-8-22-16)19(14)20-23-17(21(6-7-21)29(2,26)27)13-18(24-20)25-9-11-28-12-10-25/h3-5,8,13,22H,6-7,9-12H2,1-2H3
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
AZM895#92874

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: 2.761; 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 · AZM1014