Molecule card · MolClass #92289

AZM286

AZM286: 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: 92289
InChIKey: UHNVWCCKBJDIGZ-MRXNPFEDSA-N
Canonical SMILES: [H]n5cc(Cc3c(C(=O)N1CCC([H])(O)C1)c2C(=O)N(C)C(=O)N(CC(C)C)c2s3)c4ccccc45
Standard InChI: InChI=1S/C25H28N4O4S/c1-14(2)12-29-24-21(22(31)27(3)25(29)33)20(23(32)28-9-8-16(30)13-28)19(34-24)10-15-11-26-18-7-5-4-6-17(15)18/h4-7,11,14,16,26,30H,8-10,12-13H2,1-3H3/t16-/m1/s1
Stored Murcko scaffold: n1cnc2sc(c([CH]N3CCCC3)c2c1)Cc4c[nH]c5ccccc54

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.932; 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 · AZM286