Molecule card · MolClass #92290

AZM287

AZM287: 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: 92290
InChIKey: ISIVOJWVBJIOFM-ZDUSSCGKSA-N
Canonical SMILES: [H]n4nc(C)c(Cc3c(C(=O)N1CC([H])(O)CO1)c2C(=O)N(C)C(=O)N(CC(C)C)c2s3)c4(C)
Standard InChI: InChI=1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m0/s1
Stored Murcko scaffold: n1cnc2sc(c([CH]N3OCCC3)c2c1)Cc4cn[nH]c4

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: 147.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.517; 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 · AZM287