Molecule card · MolClass #92816

AZM835

AZM835: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92816
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Canonical SMILES: [H]n4nc(c1ccc(cc1(F))Cl)c(c2ccncn2)c4(C3CCN(CC3)C(=O)CO)
Standard InChI: InChI=1S/C20H19ClFN5O2/c21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28/h1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26)
Stored Murcko scaffold: n1cnc(cc1)-c2c(n[nH]c2C3CC[N]CC3)-c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.134; 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 · AZM835